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item=relatedidentifier 1.3 relatedidentifiertype=DOI 1.3 relationtype=HasPart 1.3 relatedidentifier=10.14469/hpc/11331 1.3 item=relatedidentifier 1.3 relatedidentifiertype=DOI 1.3 relationtype=HasPart 1.3 relatedidentifier=10.14469/hpc/11298 1.3 item=relatedidentifier 1.3 relatedidentifiertype=DOI 1.3 relationtype=HasPart 1.3 relatedidentifier=10.14469/hpc/11360 1.3 item=relatedidentifier 1.3 relatedidentifiertype=DOI 1.3 relationtype=HasPart 1.3 relatedidentifier=10.14469/hpc/11397 1.3 item=relatedidentifier 1.3 relatedidentifiertype=DOI 1.3 relationtype=HasPart 1.3 relatedidentifier=10.14469/hpc/11409 1.3 item=relatedidentifier 1.3 relatedidentifiertype=DOI 1.3 relationtype=HasPart 1.3 relatedidentifier=10.14469/hpc/11257 1.3 item=relatedidentifier 1.3 relatedidentifiertype=DOI 1.3 relationtype=HasPart 1.3 relatedidentifier=10.14469/hpc/11362 1.3 item=relatedidentifier 1.3 relatedidentifiertype=DOI 1.3 relationtype=HasPart 1.3 relatedidentifier=10.14469/hpc/11398 1.3 item=relatedidentifier 1.3 relatedidentifiertype=DOI 1.3 relationtype=HasPart 1.3 relatedidentifier=10.14469/hpc/14300 1.3 item=relatedidentifier 1.3 relatedidentifiertype=DOI 1.3 relationtype=HasPart 1.3 relatedidentifier=10.14469/hpc/14707 1.3 item=relatedidentifier 1.3 relatedidentifiertype=DOI 1.3 relationtype=References 1.3 resourcetypegeneral=JournalArticle 1.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 1.3 PUBDOI=https://doi.org/10.1021/acs.inorgchem.3c01506 1.3 item=relatedidentifier 1.3 relatedidentifiertype=DOI 1.3 relationtype=IsReferencedBy 1.3 resourcetypegeneral=JournalArticle 1.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 1.3 rightsidentifier=cc0-1.0 1.3 rightsidentifierscheme=SPDX 1.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 1.3 schemeuri=https://spdx.org/licenses/ 1.3 item=description 1.3 descriptiontype=Other 1.3 IFD.property.description=The synthesis of acylpyrazolone salts and their complexes of main group elements, transition metals, lanthanides, and actinides are described and characterized inter alia by means of single-crystal X-ray crystallography, NMR, and IR spectroscopies. The complexes consist of two, three, or four acylprazolone ligands bound to the metal atom, resulting in a structurally diverse set of coordination complexes with (distorted) octahedral, pentagonal-bipyramidal, or antiprismatic arrangements. Several complexes proved to be polymeric in the solid state including heterobimetallic sodium/lanthanide coordination polymers. A selection of the polymeric compounds was analyzed via TG/DTA measurements to establish their stability. The ligands, in turn, were readily synthesized in good yields from commercially available hydrazine hydrochloride salts. These findings demonstrate that acylpyrazolone ligands can form complexes with metals of varying ionic radii, highlighted by their utility in other areas such as analytical and metal organic framework chemistry. 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11349 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11349 2.2 identifier=10.14469/HPC/11349 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=21 2.3 IFD.property.label=Compound 21: Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11349 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11448 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11350 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11442 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=1H and 13C primary NMR, IR and crystal data for Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium (21): Ca(OTf)2 (85.0 mg, 0.251 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (155 mg, 0.503 mmol, 2.00 equiv) in EtOH (3.0 mL) at 79 °C. Aqueous NaOH (2 M; 0.25 mL, 0.503 mmol, 2.00 equiv) was added with stirring and the mixture was heated at reflux for 17 h, cooled to room temperature and the precipitate was collected by filtration and dried in vacuo. Ca-pyrazolone complex 21 (101 mg, 0.135 mmol, 54%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 21. 1H-NMR (400 MHz, OC(CD3)2): δ (ppm) = 7.65 (d, J = 7.5 Hz, 2H), 7.47 (t, J = 7.3 Hz, 1H), 7.40 (d, J = 7.6 Hz, 2H), 7.37 (s, 1H), 7.18 (d, J = 8.3 Hz, 2H), 6.62 (d, J = 8.1 Hz, 2H), 4.91 (s, 2H), 3.66 (s, 3H), 3.57 (p, J = 6.7 Hz, 2H), 1.12 (t, J = 7.0 Hz, 3H). 13C{1H}-NMR (101 MHz, OC(CD3)2): δ (ppm) = 187.9, 166.1, 159.5, 141.9, 141.0, 132.1, 131.0, 130.1, 129.3, 128.8, 114.2, 105.1, 57.7, 55.4, 47.9, 18.9. IR (Diamond-ATR, neat) νmax (cm-1) = 1610, 1501, 1487, 1435, 1383, 1353, 1304, 1238, 1224, 1046, 1032, 897, 794, 744, 706. m.p.: 193 – 195 °C (EtOH). Anal. Calcd for C36H30CaN4O6 ∙ 2 EtOH ∙ NaCl: C, 59.66; H, 5.26; N, 6.96. Found: C, 59.65; H, 4.94; N, 7.06. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11448 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11448 3.2 identifier=10.14469/HPC/11448 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR Data for Compound 21 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/2C18H16N2O3.2C2H6O.Ca/c2*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;2*1-2-3;/h2*2-11,22H,12H2,1H3;2*3H,2H2,1H3;/q;;;;+2/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=OZEYXLXJQKVGCZ-UHFFFAOYSA-L 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=[H]O(CC)[Ca]12(OC3=C(C(C4=CC=CC=C4)=O1)C=NN3CC5=CC=C(OC)C=C5)(OC6=C(C(C7=CC=CC=C7)=O2)C=NN6CC8=CC=C(OC)C=C8)O([H])CC 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11448 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11448&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11448&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11448&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11448&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11448&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11448&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11448&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11349 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR spectrum for Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium (21) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11448 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11350 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11350 3.2 identifier=10.14469/HPC/11350 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Crystal structure data for Compound 21. Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C11H6N2O2.C5H5O.C2H2.CH2O.CH2.Ca.4H/c1-4-6-13-11(15)9(7-12-13)10(14)8(3)5-2;1-4-5(2)6-3;2*1-2;;;;;;/h1,3,5,7H,6H2;2,4H,3H3;2*1-2H;1H2;;;;;/b8-5+;5-4+;;;;;;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=WTGVHMXIEULRHC-GTANECSGSA-N 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 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contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11447 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11447&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11447&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11447&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11447&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11447&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11447&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11447&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11447&file=8 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11447&file=9 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11442 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Primary NMR data for sample 21 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11447 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11442 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11349 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11405 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11405 2.2 identifier=10.14469/HPC/11405 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=60 2.3 IFD.property.label=Compound 60: Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)nickel 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11405 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11507 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11428 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure, NMR and IR data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)nickel (60): NiCl2•6H2O (96.0 mg, 0.384 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (120 mg, 0.769 mmol, 2.00 equiv) in EtOH (3.5 mL) at 79 °C. After 24 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Ni-pyrazolone complex 60 (110 mg, 0.239 mmol, 62%) was obtained as a green solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an ethanolic pyridine solution of complex 60. IR (Diamond-ATR, neat) νmax (cm-1) = 3325, 1636, 1560, 1548, 1526, 1470, 1443, 1323, 1278, 1172, 1126, 1067, 933, 785. m.p.: 255 – 257 °C (EtOH). Anal. Calcd for C12H14N4O6Ni ∙ 1.1 NiO ∙ 0.5 EtOH: C, 32.93; H, 3.61; N, 11.82. Found: C, 32.41; H, 3.68; N, 11.12. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11507 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11507 3.2 identifier=10.14469/HPC/11507 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR Data for Compound 60 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/2C6H8N2O3.2C2H6O.Ni/c2*1-2-11-6(10)4-3-7-8-5(4)9;2*1-2-3;/h2*3H,2H2,1H3,(H2,7,8,9);2*3H,2H2,1H3;/q;;;;+2/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=LDALTPWCVQIZHM-UHFFFAOYSA-L 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=[H]O(CC)[Ni]12(OC3=C(C(OCC)=O2)C=NN3)(O([H])CC)O=C(OCC)C4=C(O1)NN=C4 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11507 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11507&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11507&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11507&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11507&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11507&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11405 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR Data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)nickel (60) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11507 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11428 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11428 3.2 identifier=10.14469/HPC/11428 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Primary crystal structure data for Compound 60. Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)nickel 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C6H8N2O3.C6H7N2O3.C5H5N.C3H3N.C2H2.Ni.H/c2*1-2-11-6(10)4-3-7-8-5(4)9;1-2-4-6-5-3-1;1-3-4-2;1-2;;/h3H,2H2,1H3,(H2,7,8,9);2-3H,1H3,(H2,7,8,9);1-5H;1-3H;1-2H;;/q4*-1;;+6;/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=YVGRFDLGSLUYKR-UHFFFAOYSA-L 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11428 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11428&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11428&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11428&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11428&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11428&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11405 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qr3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qr3 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qr3 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6QR3 4.2 identifier=10.5517/CCDC.CSD.CC2D6QR3 4.3 item=title 4.3 IFD.property.label=CCDC 2211005: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2211005 4.3 alternateidentifier=2211005 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11428 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qr3 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11428 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11405 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11714 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11714 2.2 identifier=10.14469/HPC/11714 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=26 2.3 IFD.property.label=Compound 26: Tris((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)scandium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.2 item=subjects 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchi 2.3 IFD.representation.structure.inchi=InChI=1S/3C6H8N2O3.Sc/c3*1-2-11-6(10)4-3-7-8-5(4)9;/h3*3H,2H2,1H3,(H2,7,8,9);/q;;;+3/p-3 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchikey 2.3 IFD.representation.structure.inchikey=LGDMWPFAARSMRW-UHFFFAOYSA-K 2.3 item=subject 2.3 subjectscheme=SMILES 2.3 IFD.representation.structure.smiles=O=C(C1=C(O[Sc](OC2=C(C(OCC)=O)C=NN2)OC3=C(C(OCC)=O)C=NN3)NN=C1)OCC 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11714 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11714&file=1 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11714&file=2 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11714&file=3 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11714&file=4 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Tris((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)scandium (26): Sc(OTf)3 (143 mg, 0.290 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (136 mg, 0.871 mmol, 3.00 equiv) in EtOH (3.5 mL) at 79 °C. NaOMe (0.5 M in MeOH; 1.75 mL, 0.871 mmol, 3.00 equiv) was added and the mixture was heated at reflux for 15 h, after which the mixture was cooled to room temperature, H2O was added (20 mL), the precipitate was collected by filtration and dried in vacuo. Sc-pyrazolone complex 26 (125 mg, 0.240 mmol, 84%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 26. 1H-NMR (400 MHz, (CD3)2SO): δ (ppm) = 11.49 (s, 1H), 7.41 (s, 1H), 4.37 (t, J = 5.0 Hz, 1H), 4.12 (q, J = 7.1 Hz, 2H), 3.49 – 3.38 (m, 1H), 1.18 (t, J = 7.0 Hz, 4H), 1.05 (t, J = 7.0 Hz, 2H). 13C{1H}-NMR (101 MHz, (CD3)2SO): δ (ppm) = 166.3, 163.6, 149.6, 138.9, 92.2, 59.6, 56.1, 18.6, 14.4. IR (Diamond-ATR, neat) νmax (cm-1) = 3335, 1690, 1623, 1588, 1558, 1522, 1457, 1320, 1135, 1111, 932, 786, 775. HRMS (ES-ToF) m/z: [M + H]+ calc. for (C18H22N6O9Sc)+: 511.1002, found: 511.1014. m.p.: >275 °C (EtOH) (decomp.). Anal. Calcd for C18H21N6O9Sc ∙ Et2O: C, 45.21; H, 5.35; N, 14.38. Found: C, 45.51; H, 5.36; N, 13.34. 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11714 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11406 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11406 2.2 identifier=10.14469/HPC/11406 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=61 2.3 IFD.property.label=Compound 61: Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)lanthanum 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11406 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11535 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11536 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11429 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Primary IR, NMR and crystal structure data for Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)lanthanum (61): La(OTf)3 (156 mg, 0.267 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (221 mg, 0.800 mmol, 3.00 equiv) in EtOH (4.0 mL) at 79 °C. Aqueous NaOH (2 M; 0.40 mL, 0.800 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 18 h, after which the mixture was co-evaporated to dryness with Et2O (4 x 15 mL), and the residue was suspended in Et2O, collected by filtration and dried in vacuo. La-pyrazolone complex 61 (326 mg, 0.258 mmol, 97%) was obtained as a yellow-white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 61. 1H-NMR (400 MHz, CD3OD): δ (ppm) = 7.40 (s, 1H), 7.07 (s, 2H), 6.58 (s, 2H), 4.85 – 4.66 (m, 2H), 3.87 (s, 2H), 3.63 (s, 3H), 1.03 (s, 3H). 13C{1H}-NMR (101 MHz, CD3OD): δ (ppm) = 169.0, 165.3, 160.1, 139.3, 131.7, 130.2, 123.3, 120.2, 114.6, 96.2, 60.9, 55.6, 18.4, 14.8. IR (Diamond-ATR, neat) νmax (cm-1) = 1623, 1511, 1273, 1255, 1242, 1231, 1172, 1034, 784, 634. HRMS (ES-ToF) m/z: [M - Na + 2 H]+ calc. for (C56H62LaN8O16)+: 1241.3342, found: 1241.3403. m.p.: 176 – 178 °C (EtOH). Anal. Calcd for NaC56H60LaN8O16: C, 53.25; H, 4.79; N, 8.87. Found: C, 52.86; H, 4.93; N, 8.39. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11535 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11535 3.2 identifier=10.14469/HPC/11535 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 61. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11535 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11406 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11539 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11541 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11540 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11538 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11537 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary NMR data for Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)lanthanum (61) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11539 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11539 4.2 identifier=10.14469/HPC/11539 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)lanthanum (61), 1H, COSY 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/4C14H16N2O4.La/c4*1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;/h4*4-8,17H,3,9H2,1-2H3;/q;;;;+3/p-4 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=GHLRHAUJUHEYEZ-UHFFFAOYSA-J 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=COSY 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=NMR_Solvent 4.3 IFD.property.dataobject.fairspec.nmr.expt_solvent=CD3OD 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=CCOC(C(C=N1)=C(O2)N1CC3=CC=C(OC)C=C3)=O[La-]4256(O=C(OCC)C(C=N7)=C(O5)N7CC8=CC=C(OC)C=C8)(O=C(OCC)C(C=N9)=C(O6)N9CC%10=CC=C(OC)C=C%10)OC%11=C(C(OCC)=O4)C=NN%11CC%12=CC=C(OC)C=C%12 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11539 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11539&file=1 4.3 item=relatedidentifier 4.3 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affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)lanthanum (61), 1H, 13C, HMBC 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/4C14H16N2O4.La/c4*1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;/h4*4-8,17H,3,9H2,1-2H3;/q;;;;+3/p-4 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=GHLRHAUJUHEYEZ-UHFFFAOYSA-J 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=HMBC 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus1 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus2 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl2=13C 4.3 item=subject 4.3 subjectscheme=NMR_Solvent 4.3 IFD.property.dataobject.fairspec.nmr.expt_solvent=CD3OD 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=CCOC(C(C=N1)=C(O2)N1CC3=CC=C(OC)C=C3)=O[La-]4256(O=C(OCC)C(C=N7)=C(O5)N7CC8=CC=C(OC)C=C8)(O=C(OCC)C(C=N9)=C(O6)N9CC%10=CC=C(OC)C=C%10)OC%11=C(C(OCC)=O4)C=NN%11CC%12=CC=C(OC)C=C%12 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 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relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11541&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11541&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11541&file=8 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11535 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Primary NMR data for sample 61. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11541 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11540 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11540 4.2 identifier=10.14469/HPC/11540 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)lanthanum (61), 1H, 13C, HMQC 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/4C14H16N2O4.La.Na/c4*1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;;/h4*4-8,17H,3,9H2,1-2H3;;/q;;;;+3;+1/p-4 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 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Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)lanthanum 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C8H5O2.C4HNO4.C3H3.C2HNO.C2H3.C2H.CH3.CH.C.La.Na.8H/c1-2-4-3-5-6(4)8-7(5)9-10-8;5-2-1-4-3(6-8-4)7-9-4;1-3-2;1-3-2-4;2*1-2;;;;;;;;;;;;;/h1,3-6H;2H;1H3;(H,3,4);1H,2H2;1H;1H3;1H;;;;;;;;;;;/q;;;;;;;;;+1;;;;;;;;;/p-1/t4-,5+,6-;;;;;;;;;;;;;;;;;;/m0................../s1 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=NOOJYCHTVVDPPQ-QSSPXJCXSA-M 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11429 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11429&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11429&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11429&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11429&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11429&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11406 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qs4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qs4 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qs4 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6QS4 4.2 identifier=10.5517/CCDC.CSD.CC2D6QS4 4.3 item=title 4.3 IFD.property.label=CCDC 2211006: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2211006 4.3 alternateidentifier=2211006 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11429 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qs4 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11429 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11406 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/12307 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/12307 2.2 identifier=10.14469/HPC/12307 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=76 2.3 IFD.property.label=Compound 76: Bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)dioxouranium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=12307 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/12308 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Data for Compound 76: Bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)dioxouranium. UO2(NO3)2.6H2O (76). (177 mg, 0.352 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (110 mg, 0.704 mmol, 2.00 equiv) and pyridine (0.50 mL) in EtOH (5.0 mL) at 79 °C. The mixture was heated at reflux for 16 h, cooled to room temperature, when Et2O (30 mL) and hexanes (20 mL) were added and the precipitate of pyridinium nitrate was removed by filtration. Uranyl-pyrazolone complex 76 (146 mg, 0.221 mmol, 63%) was obtained as fluorescent yellow solid by slow evaporation from the ethanolic filtrate. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/12308 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/12308 3.2 identifier=10.14469/HPC/12308 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Primary crystal structure data for Compound 76. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C6H7N2O3.C5H2N.C3H3NO2.C2H4.CHN.3O.U.6H/c1-2-11-6(10)4-3-7-8-5(4)9;1-2-4-6-5-3-1;4-3(6)1-2-5;2*1-2;;;;;;;;;;/h3,10H,1-2H2,(H,8,9);4-5H;5H,(H2,4,6);1H,2H3;1H;;;;;;;;;;/q;;;;;;;;+4;;;;;;/p-4/b6-4+;;;;;;;;;;;;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=XPWINKIVGBKMHB-CAHCUXPVSA-J 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=12308 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12308&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12308&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12308&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12308&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12308&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12308&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/12307 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Full X-ray data for compound 76. 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/12308 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/12307 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11732 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11732 2.2 identifier=10.14469/HPC/11732 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=51 2.3 IFD.property.label=Compound 51: ((4-Benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zinc polymer 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.2 item=subjects 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchi 2.3 IFD.representation.structure.inchi=InChI=1S/C18H16N2O3.Zn/c1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;/h2-11,22H,12H2,1H3;/q;+1/p-1 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchikey 2.3 IFD.representation.structure.inchikey=NZAHQYIODMJVEO-UHFFFAOYSA-M 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11732 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11732&file=1 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11732&file=2 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11732&file=3 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11732&file=4 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11732&file=5 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11732&file=6 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=((4-Benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zinc polymer (51): Zn(OAc)2•2H2O (49.0 mg, 0.224 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (138 mg, 0.448 mmol, 2.00 equiv) in EtOH (4.0 mL) at 79 °C. After heating at reflux for 2 h, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Zn-pyrazolone complex 51 (129 mg, 0.190 mmol, 85%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 51. 1H-NMR (400 MHz, OS(CD3)2): δ (ppm) = 7.59 (d, J = 7.1 Hz, 2H), 7.51 (d, J = 6.9 Hz, 0H), 7.48 – 7.40 (m, 3H), 7.15 (d, J = 8.1 Hz, 2H), 6.70 (s, 2H), 4.87 (s, 2H), 3.65 (s, 3H). 13C{1H}-NMR (101 MHz, OS(CD3)2): δ (ppm) = 187.0, 165.4, 158.2, 139.9, 139.5, 130.9, 130.3, 128.8, 128.4, 128.0, 113.5, 102.4, 55.0, 46.7. IR (Diamond-ATR, neat) νmax (cm-1) = 1600, 1577, 1506, 1487, 1439, 1414, 1378, 1320, 1239, 1172, 1025, 900, 801, 792, 756, 698. HRMS (ES-ToF) m/z: [M + H]+ calc. for (C36H31N4O6Zn)+: 679.1530, found: 679.1788. m.p.: 222 – 224 °C (EtOH). Anal. Calcd for C36H30ZnN4O6 ∙ 0.5 H2O: C, 62.75; H, 4.53; N, 8.13. Found: C, 62.76; H, 4.16; N, 7.86. 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11732 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11745 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11745 2.2 identifier=10.14469/HPC/11745 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=69 2.3 IFD.property.label=Compound 69: Tris((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)ytterbium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.2 item=subjects 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchi 2.3 IFD.representation.structure.inchi=InChI=1S/3C14H16N2O4.Yb/c3*1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;/h3*4-8,17H,3,9H2,1-2H3;/q;;;+3/p-3 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchikey 2.3 IFD.representation.structure.inchikey=DJEHUAXIYVIHIT-UHFFFAOYSA-K 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11745 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11745&file=1 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11745&file=2 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11745&file=3 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Tris((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)ytterbium (69): Yb(OTf)3 (138 mg, 0.223 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (185 mg, 0.670 mmol, 3.00 equiv) in EtOH (4.0 mL). Aqueous NaOH (2 M; 0.33 mL, 0.670 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 48 h, after which the mixture was cooled to room temperature, H2O (20 mL) was added, and the resultant precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Yb-pyrazolone complex 69 (174 mg, 0.174 mmol, 78%) was obtained as a white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 69. IR (Diamond-ATR, neat) νmax (cm-1) = 1646, 1560, 1523, 1511, 1419, 1247, 1231, 1216, 1172, 1034, 785, 633. HRMS (ES-ToF) m/z: [M – Sol + H]+ calc. for (C42H46N6O12Yb)+: 1000.2557, found: 1000.2607. m.p.: 232 - 234 °C (EtOH) (decomp.). Anal. Calcd for C42H45N6O12Yb ∙ 2 EtOH ∙ Yb2O3: C, 37.20; H, 3.87; N, 5.66. Found: C, 37.21; H, 3.18; N, 5.66. 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11745 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11740 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11740 2.2 identifier=10.14469/HPC/11740 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=59 2.3 IFD.property.label=Compound 59: Bis(ethanol) bis((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)nickel 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.2 item=subjects 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchi 2.3 IFD.representation.structure.inchi=InChI=1S/2C18H16N2O3.2C2H6O.Ni/c2*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;2*1-2-3;/h2*2-11,22H,12H2,1H3;2*3H,2H2,1H3;/q;;;;+2/p-2 2.3 item=subject 2.3 subjectscheme=InChIKey 2.3 IFD.representation.structure.inchikey=QMGSYWONMRFYEQ-UHFFFAOYSA-L 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11740 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11740&file=1 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11740&file=2 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11740&file=3 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Bis(ethanol) bis((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)nickel (59): NiCl2•6H2O (58.0 mg, 0.234 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (144 mg, 0.467 mmol, 2.00 equiv) in EtOH (3.5 mL) at 79 °C. After 24 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Ni-pyrazolone complex 59 (107 mg, 0.140 mmol, 60%) was obtained as a green-turquoise solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an ethanolic pyridine solution of complex 59. IR (Diamond-ATR, neat) νmax (cm-1) = 1603, 1577, 1508, 1485, 1437, 1321, 1240, 1180, 1058, 804, 794, 755, 697. m.p.: 294 – 296 °C (EtOH). Anal. Calcd for C36H30N4O6Ni ∙ H2O: C, 62.54; H, 4.67; N, 8.10. Found: C, 62.82; H, 4.50; N, 7.98. 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11740 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11347 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11347 2.2 identifier=10.14469/HPC/11347 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=20 2.3 IFD.property.label=Compound 20: bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate) calcium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11347 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11522 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11521 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11348 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=1H and 13C primary NMR, IR and crystal data for (Aqua)(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)calcium (20): CaCl2 (111 mg,1.00 mmol, 1.00 equiv) in H2O and EtOH (1 : 2; 3.0 mL) was added with stirring to pyrazolone 6 (464 mg, 2.00 mmol, 2.00 equiv) in EtOH (3.0 mL) at 79 °C. Aqueous NaOH (2 M; 1.0 mL, 2.00 mmol, 2.00 equiv) was added with stirring and the mixture was heated at reflux for 14 h, cooled to room temperature and the precipitate was collected by filtration and dried in vacuo. Ca-pyrazolone complex 20 (173 mg,0.305 mmol, 31%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 20. 1H-NMR (400 MHz, OC(CD3)2): δ (ppm) = 8.15 (d, J = 7.9 Hz, 4H), 7.54 (d, J = 1.0 Hz, 2H), 7.29 (t, J = 7.8 Hz, 4H), 7.05 (td, J = 7.4, 1.3 Hz, 2H), 4.23 – 4.13 (m, 4H), 3.57 (q, J = 7.0 Hz, 1H), 3.00 (s, 3H), 1.25 (td, J = 7.1, 1.0 Hz, 6H), 1.12 (td, J = 7.0, 1.0 Hz, 2H). 13C{1H}-NMR (101 MHz, OC(CD3)2): δ (ppm) = 168.6, 166.6, 141.9, 140.1, 129.0, 124.1, 119.7, 93.4, 59.8, 57.8, 19.2, 14.9. IR (Diamond-ATR, neat) νmax (cm-1) = 1653, 1599, 1565, 1543, 1523, 1498, 1420, 1372, 1357, 1325, 11227, 1204, 1081, 951, 751. m.p.: >270 °C (EtOH) (decomp.). Anal. Calcd for C24H22CaN4O6 ∙ 2 H2O ∙ EtOH: C, 53.42; H, 5.52; N, 9.58. Found: C, 53.02; H, 4.70; N, 9.74. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11522 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11522 3.2 identifier=10.14469/HPC/11522 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 20. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 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3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary NMR data for (Aqua)(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)calcium (20) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11524 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11524 4.2 identifier=10.14469/HPC/11524 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for (Aqua)(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)calcium (20), 13C 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 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(Aqua)(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)calcium . Please download the .mnpub files to obtain a single-use license file for use with MestreNova. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11525 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11522 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11521 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11521 3.2 identifier=10.14469/HPC/11521 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR Data for Compound 20. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/2C12H12N2O3.C2H6O.Ca.H2O/c2*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;1-2-3;;/h2*3-8,15H,2H2,1H3;3H,2H2,1H3;;1H2/q;;;+2;/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=DGBUVMMIXUCKAS-UHFFFAOYSA-L 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=[OH2][Ca]12(OC3=C(C(OCC)=O1)C=NN3C4=CC=CC=C4)(OC5=C(C(OCC)=O2)C=NN5C6=CC=CC=C6)O([H])CC.[(20)] 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11521 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11521&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11521&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11521&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11521&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11521&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11521&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11521&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11347 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR data for (Aqua)(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)calcium (20) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11521 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11348 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11348 3.2 identifier=10.14469/HPC/11348 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=Crystal data for Compound 20. (Aqua)(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)calcium 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/2C12H12N2O3.C2H6O.Ca.H2O/c2*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;1-2-3;;/h2*3-8,15H,2H2,1H3;3H,2H2,1H3;;1H2/q;;;+2;/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=DGBUVMMIXUCKAS-UHFFFAOYSA-L 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11348 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11348&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11348&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11348&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11348&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11348&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6rbq 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6rbq 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11347 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary crystal structure data for (Aqua)(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)calcium (20) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6rbq 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6RBQ 4.2 identifier=10.5517/CCDC.CSD.CC2D6RBQ 4.3 item=title 4.3 IFD.property.label=CCDC 2211023: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2211023 4.3 alternateidentifier=2211023 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11348 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6rbq 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11348 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11347 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11744 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11744 2.2 identifier=10.14469/HPC/11744 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=68 2.3 IFD.property.label=Compound 68: Tris((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)dysprosium (68) 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.2 item=subjects 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchi 2.3 IFD.representation.structure.inchi=InChI=1S/3C6H8N2O3.Dy/c3*1-2-11-6(10)4-3-7-8-5(4)9;/h3*3H,2H2,1H3,(H2,7,8,9);/q;;;+3/p-3 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchikey 2.3 IFD.representation.structure.inchikey=GUZDNVPKKNEOLT-UHFFFAOYSA-K 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11744 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11744&file=1 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11744&file=2 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11744&file=3 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Tris((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)dysprosium (68): Dy(OTf)3 (163 mg, 0.267 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (125 mg, 0.801 mmol, 3.00 equiv) in EtOH (6.0 mL) at 79 °C. Aqueous NaOH (2 M; 0.40 mL, 0.801 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 17 h. H2O (30 mL) was added, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Dy-pyrazolone complex 68 (88.0 mg, 0.140 mmol, 52%) was obtained as a white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 68. IR (Diamond-ATR, neat) νmax (cm-1) = 3329, 1636, 1560, 1522, 1512, 1457, 1437, 1314, 1245, 1172, 1124, 1037, 924, 900, 786, 753. m.p.: >250 °C (EtOH) (decomp.). Anal. Calcd for C18H21N6O9Dy ∙ 1.5 H2O ∙ EtOH: C, 34.27; H, 4.31; N, 11.99. Found: C, 34.36; H, 3.51; N, 11.90. 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11744 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11404 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11404 2.2 identifier=10.14469/HPC/11404 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=58 2.3 IFD.property.label=Compound 58: bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy) 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11404 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11509 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11426 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure and IR data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)nickel (58): NiCl2•6H2O (69.0 mg, 0.276 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (128 mg, 0.551 mmol, 2.00 equiv) in EtOH (3.5 mL). After 24 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Ni-pyrazolone complex 58 (102 mg, 0.166 mmol, 60%) was obtained as a blue-turquoise solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an ethanolic pyridine solution of complex 58. IR (Diamond-ATR, neat) νmax (cm-1) = 1642, 1597, 1588, 1570, 1528, 1498, 1457, 1431, 1380, 1358, 1339, 1327, 1237, 1124, 1084, 1060, 953, 896, 782, 755. m.p.: >300 °C (EtOH) (decomp.). Anal. Calcd for C24H22N4O6Ni: C, 55.31; H, 4.26; N, 10.75. Found: C, 55.06; H, 4.25; N, 10.50. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11509 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11509 3.2 identifier=10.14469/HPC/11509 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR Data for Sample 58. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/2C12H12N2O3.2C2H6O.Ni/c2*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;2*1-2-3;/h2*3-8,15H,2H2,1H3;2*3H,2H2,1H3;/q;;;;+2/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=RGMTWOPWBSZVQF-UHFFFAOYSA-L 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=[H]O(CC)[Ni]12(OC3=C(C(OCC)=O1)C=NN3C4=CC=CC=C4)(O([H])CC)OC5=C(C(OCC)=O2)C=NN5C6=CC=CC=C6 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11509 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11509&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11509&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11509&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11509&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11509&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11509&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11509&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11404 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)nickel (58) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11509 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11426 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11426 3.2 identifier=10.14469/HPC/11426 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Primary crystal structure data for Compound 58. Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)nickel 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C9H7N2O3.C8H5NO2.2C5H5N.C2H4.C2H3.C2H2.CHN.2CH.Ni.O.H2.4H/c1-4-14-9(13)7-5-10-11(6(2)3)8(7)12;1-3-7(4-2)9-8(11)5-6-10;2*1-2-4-6-5-3-1;4*1-2;;;;;;;;;/h2,5,12H,1,4H2;1,3-4,10H,(H,9,11);2*1-5H;1H,2H3;1H,2H2;1-2H;1H;2*1H;;;1H;;;;/q-1;;2*-1;;;;;;;+6;;;;;;/p-3 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=BNLZSZLRXFUERA-UHFFFAOYSA-K 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11426 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11426&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11426&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11426&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11426&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11426&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11426&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11404 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qq2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qq2 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qq2 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6QQ2 4.2 identifier=10.5517/CCDC.CSD.CC2D6QQ2 4.3 item=title 4.3 IFD.property.label=CCDC 2211004: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2211004 4.3 alternateidentifier=2211004 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11426 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qq2 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11426 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11404 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11395 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11395 2.2 identifier=10.14469/HPC/11395 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=40 2.3 IFD.property.label=Compound 40: Bis(ethyl 5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11395 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11578 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11577 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11416 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure, NMR and IR data for Bis(ethyl 5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium (40): [Rh2(OAc)4] (81.0 mg, 0.183 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (170 mg, 0.732 mmol, 4.00 equiv) in MeCN (4.0 mL) and the mixture was heated at reflux to 85 °C for 19 h, cooled to room temperature and evaporated to dryness. The residue was redissolved in CH2Cl2 (5.0 mL) and the complex was precipitated with the addition of hexanes (15 mL). The mixture was cooled in an ice-bath, the precipitate was collected by filtration and dried in vacuo. Rh-pyrazolone complex 39 (155 mg, 0.171 mmol, 93%) was obtained as a purple-red solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained from a CH2Cl2/hexanes solution. 1H-NMR (400 MHz, CD2Cl2): δ (ppm) = 8.08 (s, 2H), 7.80 (dd, J = 7.6, 1.7 Hz, 4H), 7.47 – 7.40 (m, 4H), 7.39 – 7.33 (m, 2H), 4.41 (q, J = 7.1 Hz, 4H), 1.72 (s, 12H), 1.40 (t, J = 7.1 Hz, 6H). 13C{1H}-NMR (101 MHz, CD2Cl2): δ (ppm) = 191.1, 166.5, 157.5, 148.0, 140.3, 136.8, 129.2, 129.0, 128.4, 125.7, 124.7, 119.5, 95.7, 61.4, 23.6, 14.6. IR (Diamond-ATR, neat) νmax (cm-1) = 3297, 1670, 1589, 1569, 1457, 1420, 1410, 1321, 1174, 1127, 965, 777, 751, 691. HRMS (ES-ToF) m/z: [M + H]+ calc. for ()+:, found:. m.p.: 210 – 212 °C (EtOH) (decomp.). Anal. Calcd for C32H36N4O14Rh2 ∙ 0.5 CH2Cl2 ∙ 0.5 C6H14: C, 42.98; H, 4.47; N, 5.65. Found: C, 43.37; H, 4.41; N, 5.57. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11578 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11578 3.2 identifier=10.14469/HPC/11578 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 40. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11578 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11395 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11579 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11580 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11581 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11583 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11585 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary NMR data for Bis(ethyl 5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium (40) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11579 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11579 4.2 identifier=10.14469/HPC/11579 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for Bis(ethyl 5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium (40), 1H 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/2C12H12N2O3.4C2H4O2.2Rh/c2*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;4*1-2(3)4;;/h2*3-8,15H,2H2,1H3;4*1H3,(H,3,4);;/q;;;;;;2*+2/p-4 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=WGBLMKJHPCVTIH-UHFFFAOYSA-J 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=1D 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=CC1=O[Rh]2(OC(C)=O3)(O=C(O4)C)([N]5=CC(C(OCC)=O)=C(O)N5C6=CC=CC=C6)[Rh]34(O=C(O2)C)([N]7=CC(C(OCC)=O)=C(O)N7C(/C=C)=C/C)O1 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11579 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11579&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11579&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11579&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11579&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11579&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11579&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11579&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 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schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C8H11N.8CH4.H3N.8H2O.2Rh/c1-9(2)8-6-4-3-5-7-8;;;;;;;;;;;;;;;;;;;/h3-7H,1-2H3;8*1H4;1H3;8*1H2;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/2C12H12N2O3.3C2H4O2.CH2O2.2Rh/c2*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;3*1-2(3)4;2-1-3;;/h2*3-8,15H,2H2,1H3;3*1H3,(H,3,4);1H,(H,2,3);;/q;;;;;;2*+2/p-4 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=WGBLMKJHPCVTIH-UHFFFAOYSA-J 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=SUCRYBSKBXJFMA-UHFFFAOYSA-N 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=CC1=O[Rh]2(OC(C)=O3)(O=C(O4)C)(N5=CC(C(OCC)=O)=C(O)N5C6=CC=CC=C6)[Rh]34(O=C(O2)C)(N7=CC(C(OCC)=O)=C(O)N7C8=CC=CC=C8)O1 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11577 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11577&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 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relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11577&file=8 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11395 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR Spectrum for Bis(ethyl 5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium (40) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11577 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11416 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11416 3.2 identifier=10.14469/HPC/11416 3.4 nametype=Personal 3.4 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Bis(ethyl 5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C6H4.C4H2N2O2.2C2H3O.C2H3.3O.Rh.3H/c1-2-4-6-5-3-1;7-2-3-1-5-6-4(3)8;2*1-2-3;1-2;;;;;;;/h1-4H;1H,(H-,5,6,8);2*1H3;1H,2H2;;;;;;;/q;-1;;-1;;;;;+2;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=RYOSSYHWJQAQPS-UHFFFAOYSA-N 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11416 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11416&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11416&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11416&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11416&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11416&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11416&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11416&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11395 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q9n 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q9n 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q9n 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6Q9N 4.2 identifier=10.5517/CCDC.CSD.CC2D6Q9N 4.3 item=title 4.3 IFD.property.label=CCDC 2210991: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210991 4.3 alternateidentifier=2210991 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11416 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q9n 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11416 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11395 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11343 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11343 2.2 identifier=10.14469/HPC/11343 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=19 2.3 IFD.property.label=Compound 19: bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11343 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11343&file=1 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11498 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11499 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11346 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=1H and 13C primary NMR, IR and crystal data for Bis(ethanol) bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium (19): CaCl2 (91.0 mg,0.822 mmol, 1.00 equiv) in H2O and EtOH (1 : 3; 2.0 mL) was added with stirring to pyrazolone 8 (454 mg, 1.64 mmol, 2.00 equiv) in EtOH (3.0 mL) at 79 °C. Aqueous NaOH (2 M; 0.82 mL, 1.64 mmol, 2.00 equiv) was added with stirring and the mixture was heated at reflux for 15 h, cooled to room temperature and H2O (10 mL) was added. The precipitate was collected by filtration and dried in vacuo. Ca-pyrazolone complex 19 (168 mg, 0.247 mmol, 30%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 19. Repeating the reaction with Ca(OTf)2 (210 mg, 0.621 mmol, 1.00 equiv), pyrazolone 8 (343 mg, 1.24 mmol, 2.00 equiv) and aqueous NaOH (2M, 0.62 mL, 1.24 mmol, 2.00 equiv) according to the above procedure resulted in an improved yield of Ca-pyrazolone complex 19 (288 mg, 0.422 mmol, 68%). 1H-NMR (400 MHz, OC(CD3)2): δ (ppm) = 7.33 (s, 1H), 7.14 (d, J = 8.1 Hz, 2H), 6.65 (d, J = 8.1 Hz, 2H), 4.90 (s, 2H), 3.93 (q, J = 7.3 Hz, 2H), 3.68 (s, 3H), 3.56 (q, J = 6.8 Hz, 1H), 1.12 (d, J = 7.1 Hz, 2H), 1.08 (d, J = 7.1 Hz, 3H). 13C{1H}-NMR (101 MHz, OC(CD3)2): δ (ppm) = 168.6, 165.2, 159.5, 138.5, 132.1, 130.2, 114.1, 93.0, 59.8, 57.7, 55.4, 48.3, 18.9, 14.8. IR (Diamond-ATR, neat) νmax (cm-1) = 1638, 1511, 1419, 1464, 1379, 1355, 1318, 1245, 1211,1175, 1030 785. m.p.: 180 – 185 °C (EtOH), >230 °C (decomp.). Anal. Calcd for C28H30CaN4O8 ∙ 2 H2O: C, 53.67; H, 5.47; N, 8.94. Found: C, 53.49; H, 5.45; N, 8.31. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11498 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11498 3.2 identifier=10.14469/HPC/11498 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR data for Compound 19. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/2C14H16N2O4.2C2H6O.Ca/c2*1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;2*1-2-3;/h2*4-8,17H,3,9H2,1-2H3;2*3H,2H2,1H3;/q;;;;+2/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=COXUFEKBFOSEFD-UHFFFAOYSA-L 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=[H]O(CC)[Ca]12(OC3=C(C(OCC)=O1)C=NN3CC4=CC=C(OC)C=C4)(OC5=C(C(OCC)=O2)C=NN5CC6=CC=C(OC)C=C6)O([H])CC 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11498 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11498&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11498&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11498&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11498&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11498&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11498&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11498&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11343 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR data for Bis(ethanol) bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium (19) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11498 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11499 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11499 3.2 identifier=10.14469/HPC/11499 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 19. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 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Bis(ethanol) bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C9H5NO2.C2H6O.CHN.CO.2CH3.CH.Ca.O.3H/c1-7(11)10-6-8-2-4-9(12)5-3-8;1-2-3;2*1-2;;;;;;;;/h2-4,6H,(H,10,11);3H,2H2,1H3;1H;;2*1H3;1H;;;;;/q;;;;;;;+1;;;;/p-1/b8-6+;;;;;;;;;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=IQDGKLDKPCVCKO-AESIYRSCSA-M 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11346 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11346&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11346&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11346&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11346&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11346&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11343 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6r9p 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6r9p 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary crystal structure data for Bis(ethanol) bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium (19) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6r9p 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6R9P 4.2 identifier=10.5517/CCDC.CSD.CC2D6R9P 4.3 item=title 4.3 IFD.property.label=CCDC 2211022: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2211022 4.3 alternateidentifier=2211022 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11346 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6r9p 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11346 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11343 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11709 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11709 2.2 identifier=10.14469/HPC/11709 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=8 2.3 IFD.property.label=Compound 8: Ethyl 2-(4-Methoxybenzyl)-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11709 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=References 2.3 relatedidentifier=10.1002/chin.200515113 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11828 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11833 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Ethyl 2-(4-Methoxybenzyl)-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate (8): Diethyl ethoxymethylenemalonate (4) (8.030 g, 7.510 mL, 37.10 mmol, 1.00 equiv) was added with stirring to K2CO3 (5.128 g, 37.10 mmol, 1.00 equiv) and PMB-hydrazine hydrochloride 7 (7.000 g, 37.10 mmol, 1.00 equiv) in H2O (180 mL). After heating at 100 °C for 18 h, the mixture was cooled to room temperature and diluted with EtOAc (40 mL). The organic layer was separated, and the aqueous layer was further extracted with EtOAc (2 × 30 mL). The combined organic layers were washed with aqueous NaOH (2 M; 30 mL). The combined aqueous layers were acidified with aqueous HCl (4 M) to pH = 1 – 2, and extracted with EtOAc (3 x 50 mL). The combined organic layers were washed with brine (40 mL), dried (Na2SO4), filtered and concentrated under reduced pressure to give pyrazolone 8 (9.486 g, 34.59 mmol, 93%) as an off-white or yellow solid, essentially pure by its 1H NMR spectrum. Analytically pure samples were obtained by recrystallization from EtOH. Rf (hexanes : EtOAc 1 : 1) = 0.06. 1H-NMR (400 MHz, CDCl3): δ (ppm) = 7.59 (d, J = 1.4 Hz, 1H), 7.25 – 7.22 (m, 2H), 6.86 – 6.82 (m, 2H), 5.07 (s, 2H), 4.29 (qd, J = 7.1, 1.4 Hz, 2H), 3.76 (d, J = 1.4 Hz, 3H), 1.33 (td, J = 7.1, 1.4 Hz, 3H). 1H-NMR (400 MHz, CD3OD): δ (ppm) = 7.65 (s, 1H), 7.21 – 7.14 (m, 2H), 6.89 – 6.81 (m, 2H), 5.04 (s, 2H), 4.25 (q, J = 7.1 Hz, 2H), 3.74 (s, 3H), 1.30 (t, J = 7.1 Hz, 3H). 13C{1H}-NMR (101 MHz, CDCl3): δ (ppm) = 165.7, 159.3, 156.0, 138.0, 129.4, 127.8, 114.1, 94.3, 60.4, 55.2, 50.0, 15.3. 13C{1H}-NMR (101 MHz, CD3OD): δ (ppm) = 164.9, 160.8, 156.4, 140.1, 130.1, 129.5, 115.0, 96.8, 60.9, 55.7, 50.3, 14.8. IR (Diamond-ATR, neat) νmax (cm-1) = 2583, 1685, 1536, 1510, 1370, 1336, 1244, 1163, 1090, 1027, 793, 779, 724, 691. HRMS (ES-ToF) m/z: [M + H]+ calc. for (C14H17N2O4)+: 277.1183, found: 277.1188. m.p.: 102 – 105 °C (EtOH) (lit.[4] m.p. 105 °C). Anal. Calcd for C14H16N2O4: C, 60.86; H, 5.84; N; 10.14. Found: C, 60.82; H, 5.81; N, 10.12. The analytic data were in good agreement with literature values.[4] 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11828 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11828 3.2 identifier=10.14469/HPC/11828 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 8. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 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affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for ethyl 2-(4-methoxybenzyl)-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate (8), 13C, CDCl3 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/C14H16N2O4/c1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10/h4-8,15H,3,9H2,1-2H3 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=NPSZAPMNTHSOSS-UHFFFAOYSA-N 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=1D 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=13C 4.3 item=subject 4.3 subjectscheme=NMR_Solvent 4.3 IFD.property.dataobject.fairspec.nmr.expt_solvent=CDCl3 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relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11833&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11709 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR spectrum for ethyl 2-(4-methoxybenzyl)-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11833 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11709 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11743 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11743 2.2 identifier=10.14469/HPC/11743 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=67 2.3 IFD.property.label=Compound 67: Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)dysprosium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.2 item=subjects 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchi 2.3 IFD.representation.structure.inchi=InChI=1S/3C18H16N2O3.Dy/c3*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;/h3*2-11,22H,12H2,1H3;/q;;;+3/p-3 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchikey 2.3 IFD.representation.structure.inchikey=RLILFBSLYDKTCT-UHFFFAOYSA-K 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11743 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11743&file=1 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11743&file=2 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11743&file=3 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)dysprosium (67): Dy(OTf)3 (147 mg, 0.241 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (223 mg, 0.723 mmol, 3.00 equiv) in EtOH (5.5 mL) at 79 °C. Aqueous NaOH (2 M; 0.36 mL, 0.723 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 16 h. H2O was added (30 mL), the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Dy-pyrazolone complex 67 (121 mg, 0.112 mmol, 46%) was obtained as an off-white-yellow solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 67. IR (Diamond-ATR, neat) νmax (cm-1) = 1597, 1573, 1510, 1499, 1482, 1437, 1394, 1314, 1243, 1217, 1174, 1027, 898, 751, 703. HRMS (ESI) m/z: [M + H]+ calc. for (C54H46DyN6O9)+: 1086.2612, found: 1086.2613. m.p.: 182 – 184 °C (EtOH); >250 °C (decomp.). Anal. Calcd for C58H59N6O12Dy: C, 58.31; H, 4.98; N, 7.03. Found: C, 58.76; H, 4.90; N, 6.79. 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11743 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11712 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11712 2.2 identifier=10.14469/HPC/11712 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=13 2.3 IFD.property.label=Compound 13: (4-Benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)sodium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.2 item=subjects 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchi 2.3 IFD.representation.structure.inchi=InChI=1S/C18H16N2O3.Na/c1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;/h2-11,22H,12H2,1H3;/q;+1/p-1 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchikey 2.3 IFD.representation.structure.inchikey=IBHYFRMZZCBYJC-UHFFFAOYSA-M 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11712 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11712&file=1 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11712&file=2 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11712&file=3 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11712&file=4 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=(4-Benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)sodium (13): NaOMe (0.5 M in MeOH; 1.19 mL, 0.597 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (184 mg, 0.597 mmol, 1.00 equiv) in MeOH (3.5 mL) at 65 °C. The mixture was heated at reflux for 14 h, H2O (20 mL) was added, after which the mixture was cooled to room temperature. The precipitate was collected by filtration, washed with H2O (3 x 5.0 mL) and dried in vacuo. Na-pyrazolone complex 13 (113 mg, 0.342 mmol, 57%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 13. 1H-NMR (400 MHz, CD3OD): δ (ppm) = 7.97 – 7.90 (m, 1H), 7.71 – 7.64 (m, 2H), 7.51 – 7.40 (m, 2H), 7.38 (s, 1H), 7.18 (d, J = 8.4 Hz, 2H), 6.83 (d, J = 8.6 Hz, 2H), 4.93 (s, 2H), 3.75 (s, 3H). 13C{1H}-NMR (101 MHz, CD3OD): δ (ppm) = 190.9, 165.9, 160.2, 143.0, 142.7, 131.9, 131.3, 129.7, 129.3, 129.0, 114.7, 105.0, 55.6, 48.0. IR (Diamond-ATR, neat) νmax (cm-1) = 1606, 1575, 1496, 1485, 1430, 1375, 1316, 1241, 1215, 1173, 1024, 891, 803, 743, 705. HRMS (ES-ToF) m/z: [M + H + CH3CN]+ calc. for (C20H19N3O3Na)+: 372.1319, found: 372.1332. m.p.: >90 °C (MeOH) (decomp.). Anal. Calcd for C18H15N2O3Na ∙ 1.2 H2O: C, 61.43; H, 4.98; N, 7.96. Found: C, 60.99; H, 4.58; N, 7.79. 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11712 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11376 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11376 2.2 identifier=10.14469/HPC/11376 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=39 2.3 IFD.property.label=Compound 39: Bis(ethyl 5-hydroxy-1-(4-methoxybenzyl)-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11376 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11587 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11586 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11377 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=1H and 13C primary NMR and crystal data for Bis(ethyl 5-hydroxy-1-(4-methoxybenzyl)-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium (39): [Rh2(OAc)4] (92.0 mg, 0.208 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (230 mg, 0.833 mmol, 4.00 equiv) in MeCN (4.0 mL) and the mixture was heated at reflux at 85 °C for 18 h, cooled to room temperature and evaporated to dryness. The residue was redissolved in CH2Cl2 (5.0 mL) and the complex was precipitated with the addition of hexanes (15 mL). The mixture was cooled in an ice-bath, the precipitate was collected by filtration and dried in vacuo. Rh-pyrazolone complex 39 (202 mg, 0.203 mmol, 98%) was obtained as a purple-red solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained from the CH2Cl2/hexanes filtrate. 1H-NMR (400 MHz, CD2Cl2): δ (ppm) = 9.34 (s, 2H), 8.12 (s, 2H), 7.45 (d, J = 8.4 Hz, 4H), 6.89 – 6.79 (m, 4H), 5.61 (s, 4H), 4.38 (q, J = 7.1 Hz, 4H), 3.76 (s, 6H), 1.84 (s, 11H), 1.38 (t, J = 7.1 Hz, 6H). 13C{1H}-NMR (101 MHz, CD2Cl2): δ (ppm) = 191.6, 159.7, 157.5, 139.9, 130.3, 128.7, 114.0, 95.8, 61.2, 55.6, 50.5, 23.8, 14.6. IR (Diamond-ATR, neat) νmax (cm-1) = 1700, 1627, 1611, 1591, 1512, 1436, 1247, 1176, 1031, 775, 695. HRMS (ES-ToF) m/z: [M + H]+ calc. for (C36H45N4O16Rh2)+: 995.0935, found: 995.0932. m.p.: 195 – 199 °C (EtOH) (decomp.). Anal. Calcd for C36H44N4O16Rh2: C, 43.48; H, 4.46; N, 5.63. Found: C, 43.37; H, 4.42; N, 5.57. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11587 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11587 3.2 identifier=10.14469/HPC/11587 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 39. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11587 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11376 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11588 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11591 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11589 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11590 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11592 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary NMR Data for Bis(ethyl 5-hydroxy-1-(4-methoxybenzyl)-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium (39) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11588 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11588 4.2 identifier=10.14469/HPC/11588 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for Bis(ethyl 5-hydroxy-1-(4-methoxybenzyl)-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium (39), 1H 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/2C14H16N2O4.2C3H6O2.2C2H4O2.2Rh/c2*1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;2*1-3(4)5-2;2*1-2(3)4;;/h2*4-8,17H,3,9H2,1-2H3;2*1-2H3;2*1H3,(H,3,4);;/q;;;;;;2*+1/p-2 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=ZCOFHPJIQNSTLR-UHFFFAOYSA-L 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=1D 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=CC1=O(C)[Rh]2(OC(C)=O3C)(O=C(O4)C)([N]5=CC(C(OCC)=O)=C(O)N5CC6=CC=C(OC)C=C6)[Rh]34(O=CO2)([N]7=CC(C(OCC)=O)=C(O)N7CC8=CC=C(OC)C=C8)O1 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11588 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11588&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 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Compound 39. Bis(ethyl 5-hydroxy-1-(4-methoxybenzyl)-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium 3.2 item=resourcetype 3.2 resourcetypegeneral=Other 3.2 value=CreativeWork 3.2 resourcetype=CreativeWork 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11377 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11394 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11393 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.14469/hpc/11376 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary Crystal data for Bis(ethyl 5-hydroxy-1-(4-methoxybenzyl)-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium (39) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11394 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11394 4.2 identifier=10.14469/HPC/11394 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.3 item=title 4.3 IFD.property.label=Primary crystal structure data for Compound 39b. Bis(ethyl 5-hydroxy-1-(4-methoxybenzyl)-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 subjectscheme=IFD.XRAY 4.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/C7H6N2.C5H5.C3HO3.2C2H4O2.C2H3O.C2H3.C2H.C2.CCl.CH.C.ClH.Rh.5H/c1-4-7(5-2)6-9-8-3;1-4-5(2)3;4-2-1-3(5)6;2*1-2(3)4;1-3-2;4*1-2;;;;;;;;;/h1,3-5H,6H2;2H,1,4H2;4H;2*1H3,(H,3,4);1H3;1H,2H2;1H;;;1H;;1H;;;;;;/q-1;;;;;;;;;;;;;+3;;;;;/p-2/b7-5+;;;;;;;;;;;;;;;;;; 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=HZWSFEQBMMQGHS-AEYHDFMMSA-L 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11394 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11394&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11394&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11394&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11394&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11394&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11394&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11394&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11394&file=8 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11394&file=9 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11394&file=10 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11394&file=11 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11377 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=References 4.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q7l 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsReferencedBy 4.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q7l 5.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q7l 5.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 5.2 item=identifier 5.2 identifiertype=DOI 5.2 value=10.5517/CCDC.CSD.CC2D6Q7L 5.2 identifier=10.5517/CCDC.CSD.CC2D6Q7L 5.3 item=title 5.3 IFD.property.label=CCDC 2210989: Experimental Crystal Structure Determination 5.2 item=resourcetype 5.2 resourcetypegeneral=Dataset 5.2 value=Dataset 5.2 resourcetype=Dataset 5.2 item=subjects 5.3 item=subject 5.3 item=subject 5.3 item=subject 5.3 item=subject 5.3 item=subject 5.3 item=subject 5.3 item=subject 5.2 item=language 5.2 value=en 5.2 language=en 5.2 item=alternateidentifiers 5.3 item=alternateidentifier 5.3 alternateidentifiertype=CCDC 5.3 value=2210989 5.3 alternateidentifier=2210989 5.2 item=relatedidentifiers 5.3 item=relatedidentifier 5.3 relatedidentifiertype=DOI 5.3 relationtype=IsSupplementTo 5.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 5.3 item=relatedidentifier 5.3 relatedidentifiertype=DOI 5.3 relationtype=IsDerivedFrom 5.3 relatedidentifier=10.14469/hpc/11393 5.3 item=description 5.3 descriptiontype=Other 5.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 5.3 item=description 5.3 descriptiontype=Abstract 5.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 5.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q7l 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11394 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11393 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11393 4.2 identifier=10.14469/HPC/11393 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.3 item=title 4.3 IFD.property.label=Primary crystal structure data for Compound 39. Bis(ethyl 5-hydroxy-1-(4-methoxybenzyl)-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 subjectscheme=IFD.XRAY 4.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/2C14H16N2O4.2C3H6O2.2C2H4O2.2Rh/c2*1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;2*1-3(4)5-2;2*1-2(3)4;;/h2*4-8,17H,3,9H2,1-2H3;2*1-2H3;2*1H3,(H,3,4);;/q;;;;;;2*+1/p-2 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=SDLKAHJXKRWCBW-UHFFFAOYSA-L 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11393 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11393&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11393&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11393&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11393&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11393&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11393&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11393&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=References 4.3 relatedidentifier=10.14469/hpc/11394 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11377 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=References 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsReferencedBy 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Primary crystal structure data for Bis(ethyl 5-hydroxy-1-(4-methoxybenzyl)-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium (39) 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11393 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11377 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11376 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11339 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11339 2.2 identifier=10.14469/HPC/11339 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=18 2.3 IFD.property.label=Compound 18: Bis(ethanol) bis(4-(ethoxycarbonyl)-1H-pyrazol-5-olate)magnesium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11339 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11515 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11516 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11344 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=1H and 13C primary NMR and crystal data forBis(ethanol) bis(4-(ethoxycarbonyl)-1H-pyrazol-5-olate)magnesium (18): MgCl2 (86.0 mg, 0.900 mmol, 1.00 equiv) in H2O and EtOH (1 : 2; 3.0 mL) was added with stirring to pyrazolone 5 (281 mg, 1.80 mmol, 2.00 equiv) in EtOH (3.0 mL) at 79 °C. Aqueous NaOH (2 M; 0.90 mL, 1.80 mmol, 2.00 equiv) was added with stirring and the mixture was heated at reflux for 16 h, cooled to room temperature and the precipitate was collected by filtration and dried in vacuo. Mg-pyrazolone complex 18 (249 mg, 0.584 mmol, 65%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 18. 1H-NMR (400 MHz, OS(CD3)2): δ (ppm) = 10.96 (s, 1H), 7.25 (s, 1H), 4.08 (q, J = 7.1 Hz, 2H), 3.35 (s, 4H), 1.17 (t, J = 7.1 Hz, 3H). 13C{1H}-NMR (101 MHz, OS(CD3)2): δ (ppm) = 167.7, 167.5, 137.9, 90.3, 58.8, 14.5. IR (Diamond-ATR, neat) νmax (cm-1) = 3384, 1648, 1571, 1523, 1511, 1431, 1394, 1327, 1281, 1139, 1115, 1015, 921, 788 762, 648. m.p.: 269 – 274 °C (EtOH) (decomp.). Anal. Calcd for C12H14MgN4O6 ∙ 2 H2O: C, 38.89; H, 4.9; N, 15.12. Found: C, 38.8; H, 4.49; N, 14.72. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11515 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11515 3.2 identifier=10.14469/HPC/11515 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 18. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11515 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11339 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11517 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11518 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11520 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11519 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 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resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/2C6H8N2O3.2C2H6O.Mg/c2*1-2-11-6(10)4-3-7-8-5(4)9;2*1-2-3;/h2*3H,2H2,1H3,(H2,7,8,9);2*3H,2H2,1H3;/q;;;;+2/p-2 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=VHSWAKOPFLHREY-UHFFFAOYSA-L 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=1D 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=[H]O(CC)[Mg]12(OC3=C(C(OCC)=O1)C=NN3)(OC4=C(C(OCC)=O2)C=NN4)O([H])CC 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 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item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11826&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11826&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11799 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR Spectrum for compound 5. 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11826 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/12304 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/12304 3.2 identifier=10.14469/HPC/12304 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Crystal data for Ethyl 3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate (5). 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C5H4N2O3.CH3.H/c1-10-5(9)3-2-6-7-4(3)8;;/h1-2H,(H2,6,7,8);1H3; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=RJBBUHWLDLQZEN-UHFFFAOYSA-N 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=12304 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12304&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12304&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12304&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12304&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12304&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12304&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11799 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6pt4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6pt4 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Processed crystal data for compound 5. Ethyl 3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6pt4 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6PT4 4.2 identifier=10.5517/CCDC.CSD.CC2D6PT4 4.3 item=title 4.3 IFD.property.label=CCDC 2210976: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210976 4.3 alternateidentifier=2210976 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11327 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6pt4 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/12304 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11799 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11708 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11708 2.2 identifier=10.14469/HPC/11708 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=6 2.3 IFD.property.label=Compound 6: Ethyl 3-Oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11708 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=References 2.3 relatedidentifier=10.1002/jhet.5570320440 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=References 2.3 relatedidentifier=10.1016/s0040-4020(01)89994-4 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11787 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11793 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Ethyl 3-Oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate (6): Diethyl ethoxymethylenemalonate (4) (8.649 g, 8.082 mL, 40.00 mmol, 1.00 equiv) was added with stirring to K2CO3 (5.528 g, 40.00 mmol, 1.00 equiv) and phenylhydrazine (4.326 g, 3.940 mL, 40.00 mmol, 1.00 equiv) in H2O (150 mL). The mixture was heated to 100 °C for 18 h, after which it was cooled to room temperature and was diluted with EtOAc (40 mL). The organic layer was separated, and the aqueous layer was further extracted with EtOAc (2 × 30 mL). The combined organic layers were washed with aqueous NaOH (2 M; 30 mL). The combined aqueous layers were acidified with aqueous HCl (4 M) to pH = 1 – 2 and extracted with EtOAc (3 x 50 mL). The combined organic layers were washed with brine (40 mL), dried (Na2SO4), filtered and concentrated under reduced pressure to give pyrazolone 6 (8.553 g, 36.83 mmol, 92%) as an off-white to brown solid, essentially pure by its 1H NMR spectrum. Analytically pure samples were obtained by recrystallization from EtOH. Rf (hexanes : EtOAc 7 : 3) = 0.07. 1H-NMR (400 MHz, CDCl3): δ (ppm) = 9.77 (s, 1H), 7.83 – 7.78 (m, 2H), 7.77 (s, 1H), 7.47 (t, J = 7.8 Hz, 2H), 7.37 – 7.29 (m, 1H), 4.37 (q, J = 7.1 Hz, 2H), 1.44 – 1.35 (m, 3H). 1H-NMR (400 MHz, CD3OD): δ (ppm) = 7.81 (s, 1H), 7.71 – 7.64 (m, 2H), 7.47 (t, J = 7.8 Hz, 2H), 7.35 (t, J = 7.5 Hz, 1H), 4.30 (q, J = 7.1 Hz, 2H), 1.34 (t, J = 7.1 Hz, 3H). 13C{1H}-NMR (101 MHz, CDCl3): δ (ppm) = 166.5, 156.8, 138.6, 137.6, 129.3, 127.3, 121.5, 95.2, 60.9, 14.5. 13C{1H}-NMR (101 MHz, CD3OD): δ (ppm) = 165.1, 156.6, 141.1, 138.8, 130.1, 128.5, 123.8, 97.4, 61.1, 14.8. IR (Diamond-ATR, neat) νmax (cm-1) = 2898, 1714, 1624, 1554, 1498, 1457, 1373, 1342, 1233, 1157, 1113, 1064, 926, 765, 746, 685. HRMS (ES-ToF) m/z: [M + H]+ calc. for (C12H13N2O3)+: 233.0921, found: 233.0927. m.p.: 99 – 101 °C (EtOH) (lit.[2] m.p. 104 °C). Anal. Calcd for C12H12N2O3: C, 62.06; H, 5.21; N; 12.06. Found: C, 61.75; H, 5.22; N, 11.81. The analytic data were in good agreement with literature values.[3] 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11787 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11787 3.2 identifier=10.14469/HPC/11787 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 6. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 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affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for ethyl 3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate (6). 1H, 13C, HMBC 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9/h3-8,13H,2H2,1H3 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=RWFAFMVYYSHQLZ-UHFFFAOYSA-N 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=HMBC 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus1 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus2 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl2=13C 4.3 item=subject 4.3 subjectscheme=NMR_Solvent 4.3 IFD.property.dataobject.fairspec.nmr.expt_solvent=CDCl3 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=O=C1N(C2=CC=CC=C2)NC=C1C(OCC)=O 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11795 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 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affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for ethyl 3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate (6), 1H, 13C, HSQC 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9/h3-8,13H,2H2,1H3 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=RWFAFMVYYSHQLZ-UHFFFAOYSA-N 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=HSQC 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus1 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus2 4.3 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value=10.14469/HPC/11794 4.2 identifier=10.14469/HPC/11794 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for ethyl 3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate, (6), 1H, COSY 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9/h3-8,13H,2H2,1H3 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=RWFAFMVYYSHQLZ-UHFFFAOYSA-N 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=COSY 4.3 item=subject 4.3 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IFD.representation.structure.inchikey=RWFAFMVYYSHQLZ-UHFFFAOYSA-N 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11793 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11793&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11793&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11793&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11793&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11708 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR Data for ethyl 3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11793 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11708 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11742 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11742 2.2 identifier=10.14469/HPC/11742 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=64 2.3 IFD.property.label=Compound 64: Tris((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)lanthanum 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.2 item=subjects 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchi 2.3 IFD.representation.structure.inchi=InChI=1S/3C6H8N2O3.La/c3*1-2-11-6(10)4-3-7-8-5(4)9;/h3*3H,2H2,1H3,(H2,7,8,9);/q;;;+3/p-3 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchikey 2.3 IFD.representation.structure.inchikey=ZBIGDMUNSLIQIT-UHFFFAOYSA-K 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11742 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11742&file=1 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11742&file=2 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11742&file=3 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11742&file=4 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Tris((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)lanthanum (64): La(OTf)3 (140 mg, 0.239 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (112 mg, 0.717 mmol, 3.00 equiv) in EtOH (3.5 mL). Aqueous NaOH (2 M; 0.36 mL, 0.717 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 20 h, after which the mixture was co-evaporated to dryness with Et2O (4 x 15 mL). The residue was suspended in Et2O, and the solid collected by filtration and dried in vacuo. La-pyrazolone complex 64 (102 mg, 0.169 mmol, 71%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of 64. 1H-NMR (400 MHz, CD3O): δ (ppm) = 7.42 (s, 1H), 3.99 (s, 2H), 1.22 – 1.12 (m, 3H). 13C{1H}-NMR (126 MHz, CD3OD): δ (ppm) = 168.8, 167.1, 140.7, 94.2, 61.1, 14.9. IR (Diamond-ATR, neat) νmax (cm-1) = 3299, 1644, 1570, 1523, 1441, 1290, 1258, 1171, 1126, 1034, 922, 783, 752, 641. m.p.: 252 – 255 °C (EtOH). Anal. Calcd for C18H21N6O9La ∙ H2O ∙ EtOH ∙ La2O3: C, 24.16; H, 2.94; N, 8.45. Found: C, 24.19; H, 2.87; N, 8.58. 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11742 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11711 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11711 2.2 identifier=10.14469/HPC/11711 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=10 2.3 IFD.property.label=Compound 10: 4-Benzoyl-2-(4-methoxybenzyl)-1,2-dihydro-3H-pyrazol-3-one 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11711 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11830 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11838 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=4-Benzoyl-2-(4-methoxybenzyl)-1,2-dihydro-3H-pyrazol-3-one (10): Bz-Cl (2.753 g, 2.270 mL, 19.59 mmol, 1.00 equiv) was added with stirring to Ca(OH)2 (726.0 mg, 9.793 mmol, 2.00 equiv) and pyrazolone 9 (4.000g, 19.59 mmol, 1.00 equiv) in 1,4-dioxane (40 mL). After heating at 100 °C for 4 h, the mixture was cooled to room temperature and acidified with aqueous HCl (1 M) to pH = 1 – 2. The mixture was stirred for 1 , the precipitate was collected by filtration and air dried and subsequently dried in vacuo. Additional material was obtained through addition of H2O to the filtrate. The precipitate was collected by filtration, air dried and subsequently dried in vacuo. Pyrazolone 10 (4.134 g, 13.41 mmol, 68%) was obtained as a yellow solid, essentially pure by its 1H NMR spectrum. Analytically pure samples were obtained by recrystallization from EtOH. Rf (hexanes : EtOAc 7 : 3) = 0.05. 1H-NMR (400 MHz, CDCl3): δ (ppm) = 7.94 – 7.86 (m, 2H), 7.78 (s, 1H), 7.60 (dd, J = 8.5, 6.0 Hz, 1H), 7.52 (t, J = 7.5 Hz, 2H), 7.32 (d, J = 8.2 Hz, 2H), 6.91 – 6.85 (m, 2H), 6.14 (s, 2H), 5.14 (s, 2H), 3.79 (s, 3H). 1H-NMR (400 MHz, CD3OD): δ (ppm) = 7.85 (d, J = 7.5 Hz, 2H), 7.77 (s, 1H), 7.60 (t, J = 7.3 Hz, 1H), 7.51 (t, J = 7.5 Hz, 2H), 7.24 (d, J = 8.2 Hz, 2H), 6.87 (d, J = 8.2 Hz, 2H), 4.91 (s, 2H), 3.75 (s, 3H). 13C{1H}-NMR (101 MHz, CDCl3): δ (ppm) = 190.3, 159.8, 159.6, 139.1, 137.4, 132.9, 129.8, 128.9, 128.5, 127.7, 114.3, 102.5, 55.4, 49.9. 13C{1H}-NMR (101 MHz, CD3OD): δ (ppm) = 191.3, 161.0, 159.2, 140.8, 139.4, 133.6, 130.3, 129.7, 129.6, 129.2, 115.1, 104.5, 55.7, 50.2. IR (Diamond-ATR, neat) νmax (cm-1) = 2924, 1623, 1611, 1597, 1528, 1511, 1444, 1304, 1236, 1216, 1178, 1030, 1021, 901, 785, 723, 700. HRMS (ES-ToF) m/z: [M + H]+ calc. for (C18H17N2O3)+: 309.1234, found: 309.1247. m.p.: 95 – 97 °C (EtOH) (lit.[4] m.p. 98 – 99 °C). Anal. Calcd for C18H16N2O3: C, 70.12; H, 5.23; N; 9.09. Found: C, 68.83; H, 4.95; N, 8.56 The analytic data were in good agreement with literature values.[4] 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11830 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11830 3.2 identifier=10.14469/HPC/11830 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 10. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 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schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=56 2.3 IFD.property.label=Compound 56: bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=10385 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11299 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11504 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11300 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure, IR and Computational data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper (56): Cu(OAc)2•H2O (85.0 mg, 0.426 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (133 mg, 0.852 mmol, 2.00 equiv) in EtOH (3.5 mL) at 79 °C. After 18 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Cu-pyrazolone complex 56 (151 mg, 0.324 mmol, 76%) was obtained as a dark green solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an ethanolic pyridine solution of complex 56. IR (Diamond-ATR, neat) νmax (cm-1) = 3287, 1676, 1636, 1546, 1523, 1438, 1317, 1171, 1105, 1066, 938, 784, 763, 747. HRMS (ES-ToF) m/z: [M – Solvent + H]+ calc. for (C12H15CuN4O6)+: 374.0282, found: 374.0051. m.p.: 235 – 238 °C (EtOH). Anal. Calcd for C12H14CuN4O6 ∙ 0.25 CuO: C, 36.61; H, 3.58; N, 14.23. Found: C, 36.58; H, 3.60; N, 13.01. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11299 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11299 3.2 identifier=10.14469/HPC/11299 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.fairspec.compound.id=56 3.3 IFD.property.label=Compound 56: bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper. Computational data 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.Comp 3.3 IFD.property.dataobject.fairspec.comp.description=Gaussian Computation 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11299 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/10385 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/10292 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/10311 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/10323 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Gaussian16 calculations of wavefunction. 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/10292 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/10292 4.2 identifier=10.14469/HPC/10292 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.fairspec.compound.id=56 4.3 IFD.property.label=Compound 56: bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper M062X/Def2-SVP, Two short Cu-N bonds G = -3270.768676 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=https://doi.org/10.1351/goldbook.G02629 4.3 subjectscheme=Gibbs_Energy 4.3 valueuri=http://gaussian.com/thermo/ 4.3 Gibbs_Energy=-3270.768676 4.3 item=subject 4.3 subjectscheme=IFD.Comp 4.3 IFD.property.dataobject.fairspec.comp.description=Gaussian Computation 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/2C6H8N2O3.2C2H6O.Cu/c2*1-2-11-6(10)4-3-7-8-5(4)9;2*1-2-3;/h2*3H,2H2,1H3,(H2,7,8,9);2*3H,2H2,1H3;/q;;;;+2/p-2 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=GDMQIYIAOJJNMT-UHFFFAOYSA-L 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=10292 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10292&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10292&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10292&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10292&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10292&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11299 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Gaussian 16 (C01) calculation 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subjectscheme=Gibbs_Energy 4.3 valueuri=http://gaussian.com/thermo/ 4.3 Gibbs_Energy=-3270.766757 4.3 item=subject 4.3 subjectscheme=IFD.Comp 4.3 IFD.property.dataobject.fairspec.comp.description=Gaussian computation 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/2C6H8N2O3.2C2H6O.Cu/c2*1-2-11-6(10)4-3-7-8-5(4)9;2*1-2-3;/h2*3H,2H2,1H3,(H2,7,8,9);2*3H,2H2,1H3;/q;;;;+2/p-2 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=GDMQIYIAOJJNMT-UHFFFAOYSA-L 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=10311 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10311&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10311&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10311&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10311&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10311&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11299 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Gaussian 16 (C01) calculation for bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper, starting from a geometry with two short Cu-N bonds (2.39) and two short Cu-O bond and two long Cu-O bonds. This pattern is preserved after geometry optimisation. Keywords used opt freq scf=(maxcycles=1024) def2svp integral=(acc2e=14,grid=superfinegrid,noxctest) rom062x 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/10311 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/10323 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/10323 4.2 identifier=10.14469/HPC/10323 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.fairspec.compound.id=56 4.3 IFD.property.label=Compound 56: bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper, ROM062X/Def2-SVP, Two long Cu-N 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=https://doi.org/10.1351/goldbook.G02629 4.3 subjectscheme=Gibbs_Energy 4.3 valueuri=http://gaussian.com/thermo/ 4.3 Gibbs_Energy=-3270.766634 4.3 item=subject 4.3 subjectscheme=IFD.Comp 4.3 IFD.property.dataobject.fairspec.comp.description=Gaussian computation 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/2C6H8N2O3.2C2H6O.Cu/c2*1-2-11-6(10)4-3-7-8-5(4)9;2*1-2-3;/h2*3H,2H2,1H3,(H2,7,8,9);2*3H,2H2,1H3;/q;;;;+2/p-2 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=GDMQIYIAOJJNMT-UHFFFAOYSA-L 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=10323 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10323&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10323&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10323&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10323&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=10323&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11299 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Gaussian 16 (C01) calculation, starting from a geometry with two long Cu-N bonds (2.39) and four short Cu-O bond. After optimisation, the structure reverts to one with two short Cu-N bonds, two short Cu-O bonds and a pair of long Cu-O bonds. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/10323 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11299 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11504 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11504 3.2 identifier=10.14469/HPC/11504 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR Spectrum for Compound 56 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 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3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11504 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11504&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11504&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11504&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11504&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11504&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11504&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11504&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/10385 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR Data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper (56) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11504 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11300 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11300 3.2 identifier=10.14469/HPC/11300 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Crystal data for Compound 56. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C5H4NO3.C5H5N.CH2.Cu.N.2H/c1-3(4(6)7)5(8)9-2;1-2-4-6-5-3-1;;;;;/h1,8H,2H2;1-5H;1H2;;;;/q2*-1;;+3;;;/p-1 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=HGUQVAHLNPABHA-UHFFFAOYSA-M 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11300 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11300&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11300&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11300&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11300&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11300&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11300&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11300&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11300&file=8 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/10385 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary crystal data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper (56) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11300 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/10385 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11337 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11337 2.2 identifier=10.14469/HPC/11337 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=17 2.3 IFD.property.label=Compound 17: Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11337 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11528 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11527 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11338 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=1H and 13C primary NMR, IR and crystal data for Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium (17): MgCl2 (26.0 mg, 0.271 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (167 mg, 0.542 mmol, 2.00 equiv) in EtOH (3.0 mL) at 79 °C. Aqueous NaOH (2 M; 0.27 mL, 0.542 mmol, 2.00 equiv) was added with stirring and the mixture was heated at reflux for 16 h, cooled to room temperature and the precipitate was collected by filtration and dried in vacuo. Mg-pyrazolone complex 17 (176 mg, 0.241 mmol, 88%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 17. 1H-NMR (400 MHz, CD3OD): δ (ppm) = 7.67 (d, J = 7.3 Hz, 2H), 7.45 (dd, J = 12.9, 7.0 Hz, 3H), 7.36 (s, 1H), 7.17 (d, J = 8.1 Hz, 2H), 6.83 (d, J = 8.3 Hz, 2H), 4.94 (s, 2H), 3.75 (s, 3H), 3.61 (q, J = 7.0 Hz, 5H), 1.18 (t, J = 7.0 Hz, 8H). 13C{1H}-NMR (101 MHz, CD3OD): δ (ppm) = 190.9, 165.9, 160.3, 143.0, 142.7, 131.9, 131.4, 129.7, 129.3, 129.0, 114.7, 104.9, 58.3, 55.7, 48.0, 18.4. IR (Diamond-ATR, neat) νmax (cm-1) = 1612, 1511, 1491, 1437, 1387, 1324, 1240, 1224, 1176, 1048, 1026, 900, 820, 757, 706. m.p.: 185 – 190 °C (EtOH). Anal. Calcd for C36H30MgN4O6 ∙ 3 H2O ∙ 4 NaCl: C, 46.44; H, 3.92; N, 6.05. Found: C, 47.19; H, 4.06; N, 5.54. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11528 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11528 3.2 identifier=10.14469/HPC/11528 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 17. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11528 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11337 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11532 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11531 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11533 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11534 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11530 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary NMR data for Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium (17) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11532 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11532 4.2 identifier=10.14469/HPC/11532 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium (17), 1H, COSY 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/2C18H16N2O3.2C2H6O.Mg/c2*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;2*1-2-3;/h2*2-11,22H,12H2,1H3;2*3H,2H2,1H3;/q;;;;+2/p-2 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=RZJUIECYXQVFPY-UHFFFAOYSA-L 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=COSY 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=[H]O(CC)[Mg]12(OC3=C(C(C4=CC=CC=C4)=O1)C=NN3CC5=CC=C(OC)C=C5)(OC6=C(C(C7=CC=CC=C7)=O2)C=NN6CC8=CC=C(OC)C=C8)O([H])CC 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11532 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11532&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11532&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11532&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11532&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11532&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11532&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11532&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11528 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Primary NMR data for Compound 17. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11532 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11531 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11531 4.2 identifier=10.14469/HPC/11531 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium (17), 13C 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/2C18H16N2O3.2C2H6O.Mg/c2*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;2*1-2-3;/h2*2-11,22H,12H2,1H3;2*3H,2H2,1H3;/q;;;;+2/p-2 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=RZJUIECYXQVFPY-UHFFFAOYSA-L 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=13C 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=[H]O(CC)[Mg]12(OC3=C(C(C4=CC=CC=C4)=O1)C=NN3CC5=CC=C(OC)C=C5)(OC6=C(C(C7=CC=CC=C7)=O2)C=NN6CC8=CC=C(OC)C=C8)O([H])CC 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11531 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11531&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11531&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11531&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11531&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11531&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11531&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11531&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11528 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Primary NMR data for Compound 17 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11531 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11533 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11533 4.2 identifier=10.14469/HPC/11533 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium (17). 1H, 13C, HSQC 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/2C18H16N2O3.2C2H6O.Mg/c2*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;2*1-2-3;/h2*2-11,22H,12H2,1H3;2*3H,2H2,1H3;/q;;;;+2/p-2 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=RZJUIECYXQVFPY-UHFFFAOYSA-L 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=HSQC 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus1 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus2 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl2=13C 4.3 item=subject 4.3 subjectscheme=NMR_Solvent 4.3 IFD.property.dataobject.fairspec.nmr.expt_solvent=CD3OD 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=[H]O(CC)[Mg]12(OC3=C(C(C4=CC=CC=C4)=O1)C=NN3CC5=CC=C(OC)C=C5)(OC6=C(C(C7=CC=CC=C7)=O2)C=NN6CC8=CC=C(OC)C=C8)O([H])CC 4.3 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Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C11H6N2O2.C5H5O.C2H2.CH2O.CH2.Mg.4H/c1-4-6-13-11(15)9(7-12-13)10(14)8(3)5-2;1-4-5(2)6-3;2*1-2;;;;;;/h1,3,5,7H,6H2;2,4H,3H3;2*1-2H;1H2;;;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=HZKWLKLTKZKKBB-UHFFFAOYSA-N 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11338 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11338&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11338&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11338&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11338&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11338&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q0c 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q0c 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11337 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary crystal data for Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium (17) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q0c 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6Q0C 4.2 identifier=10.5517/CCDC.CSD.CC2D6Q0C 4.3 item=title 4.3 IFD.property.label=CCDC 2210982: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210982 4.3 alternateidentifier=2210982 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11338 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q0c 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11338 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11337 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11741 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11741 2.2 identifier=10.14469/HPC/11741 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=63 2.3 IFD.property.label=Compound 63: Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)lanthanum 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.2 item=subjects 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchi 2.3 IFD.representation.structure.inchi=InChI=1S/3C18H16N2O3.La/c3*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;/h3*2-11,22H,12H2,1H3;/q;;;+3/p-3 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchikey 2.3 IFD.representation.structure.inchikey=PJRHEQYLJOBDEB-UHFFFAOYSA-K 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11741 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11741&file=1 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11741&file=2 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11741&file=3 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11741&file=4 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)lanthanum (63): La(OTf)3 (77.0 mg, 0.132 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (122 mg, 0.400 mmol, 3.00 equiv) in EtOH (3.5 mL) at 79 °C. Aqueous NaOH (2 M; 0.20 mL, 0.400 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 20 h, after which the mixture was co-evaporated to dryness with Et2O (4 x 15 mL). The residue was suspended in Et2O, and the solid collected by filtration and dried in vacuo. La-pyrazolone complex 63 (105 mg, 0.100 mmol, 75%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 63. 1H-NMR (400 MHz, CD3OD): δ (ppm) = 7.60 (s, 1H), 7.34 (s, 1H), 7.19 (s, 2H), 7.11 (s, 1H), 6.90 (s, 1H), 6.53 (s, 1H), 6.36 – 6.31 (m, 2H), 4.81 (s, 1H), 3.48 (s, 3H). 13C{1H}-NMR (101 MHz, CD3OD): δ (ppm) = 189.1, 165.4, 160.0, 141.9, 140.5, 132.2, 130.2, 129.9, 129.2, 129.1, 114.6, 106.4, 55.6, 55.5. IR (Diamond-ATR, neat) νmax (cm-1) = 1596, 1497, 1480, 1437, 1288, 1244, 1232, 1172, 1036, 896, 803, 750, 703, 634. m.p.: 223 – 225 °C (EtOH). Anal. Calcd for C54H45LaN6O9 ∙ 3 H2O ∙ EtOH: C, 57.93; H, 4.95; N, 7.24. Found: C, 58.02; H, 4.94; N, 5.83. 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11741 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11710 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11710 2.2 identifier=10.14469/HPC/11710 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=9 2.3 IFD.property.label=Compound 9: 2-(4-Methoxybenzyl)-2,4-dihydro-3H-pyrazol-3-one 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11710 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11829 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11835 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=2-(4-Methoxybenzyl)-2,4-dihydro-3H-pyrazol-3-one (9): Aqueous KOH (2 M; 50 mL) was added with stirring to pyrazolone 8 (9.486 g, 34.33 mmol, 1.00 equiv) in EtOH and H2O (1 : 1; 20 mL). After heating at 100 °C for 18 h, the mixture was cooled to room temperature and acidified with aqueous HCl (4 M) to pH = 1 – 2. The mixture was further heated at 100 °C for 18 h, after which the mixture was cooled to room temperature and diluted with EtOAc (40 mL). The organic layer was separated, and the aqueous layer was further extracted with EtOAc (2 × 30 mL). The combined organic layers were washed with brine (40 mL), dried (MgSO4), filtered and concentrated under reduced pressure to give decarboxylated pyrazolone 9 (5.069 g, 24.83 mmol, 72%) as a yellow solid, essentially pure by its 1H NMR spectrum. Analytically pure samples were obtained by recrystallization from EtOH. Rf (hexanes : EtOAc 1 : 1) = 0.33. 1H-NMR Enol Form (400 MHz, CDCl3): δ (ppm) = 13.90 (s, 1H), 7.27 (d, J = 8.5 Hz, 2H), 7.25 (d, J = 3.4 Hz, 1H), 6.76 – 6.71 (m, 2H), 5.47 (d, J = 3.0 Hz, 1H), 5.10 (s, 2H), 3.69 (s, 3H). 1H-NMR Keto Form (400 MHz, CDCl3): δ (ppm) = 7.28 (d, J = 8.9 Hz, 2H), 7.26 (s, 1H), 6.86 (d, J = 8.1 Hz, 2H), 4.78 (s, 2H), 3.78 (s, 3H), 3.27 (s, 2H). 13C{1H}-NMR Enol Form (101 MHz, CDCl3): δ (ppm) = 159.4, 158.7, 134.1, 129.6, 126.9, 114.0, 90.7, 55.1, 47.9. 13C{1H}-NMR Keto Form (101 MHz, CDCl3): δ (ppm) = 171.5, 159.4, 146.4, 129.9, 128.6, 114.2, 55.4, 47.6, 39.6. IR (Diamond-ATR, neat) νmax (cm-1) = 2344, 1706, 1610, 1559, 1508, 1402, 1359, 1301, 1280, 1206, 1174, 1115, 1031, 938, 835, 922, 816, 774, 749, 736. HRMS (ES-ToF) m/z: [M + H]+ calc. for (C11H13N2O2)+: 205.0972, found: 205.0979. m.p.: 111 – 114 °C (EtOH) (lit.[4] m.p. 135 °C). Anal. Calcd for C11H12N2O2: C, 64.69; H, 5.92; N; 13.72. Found: C, 65.24; H, 5.91; N, 12.70. The analytic data were in good agreement with literature values.[4] 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11829 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11829 3.2 identifier=10.14469/HPC/11829 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 9. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11829 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11710 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11850 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11851 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11845 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11846 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11847 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11848 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11849 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary NMR Data for 1-(4-methoxybenzyl)-1H-pyrazol-5-ol/2-(4-methoxybenzyl)-2,4-dihydro-3H-pyrazol-3-one (9). 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11850 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11850 4.2 identifier=10.14469/HPC/11850 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR data for 1-(4-methoxybenzyl)-1H-pyrazol-5-ol (9), enol, 1H, 13C, HMBC 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/C11H12N2O2/c1-15-10-4-2-9(3-5-10)8-13-11(14)6-7-12-13/h2-5,7H,6,8H2,1H3 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=RDXMBFOQVILFPM-UHFFFAOYSA-N 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=HMBC 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus1 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus2 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl2=13C 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=O=C1N(CC2=CC=C(OC)C=C2)N=CC1>>OC3=CC=NN3CC4=CC=C(OC)C=C4 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11850 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11850&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11850&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11850&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11850&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11850&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11850&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11850&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11850&file=8 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11850&file=9 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11850&file=10 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11829 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Primary NMR data for compound 9. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11850 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4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=RDXMBFOQVILFPM-UHFFFAOYSA-N 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=COSY 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=O=C1N(CC2=CC=C(OC)C=C2)N=CC1>>OC3=CC=NN3CC4=CC=C(OC)C=C4 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11849 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11849&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11849&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11849&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11849&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11849&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11849&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11849&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11849&file=8 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11849&file=9 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11849&file=10 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11829 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Primary NMR Data for Compound 9 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11849 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11829 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11835 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11835 3.2 identifier=10.14469/HPC/11835 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR Data for Compound 9. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C11H12N2O2/c1-15-10-4-2-9(3-5-10)8-13-11(14)6-7-12-13/h2-5,7H,6,8H2,1H3 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=RDXMBFOQVILFPM-UHFFFAOYSA-N 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11835 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11835&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11835&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11835&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11710 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR Spectrum for 2-(4-methoxybenzyl)-2,4-dihydro-3H-pyrazol-3-one (9). 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11835 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11710 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11402 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11402 2.2 identifier=10.14469/HPC/11402 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=55 2.3 IFD.property.label=Compound 55: bis((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)copper 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11402 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11497 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11423 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure and IRl data for Bis(ethanol) bis((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)copper (55): Cu(OAc)2•H2O (43.0mg, 0.216 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (133 mg, 0.431 mmol, 2.00 equiv) in EtOH (3.5 mL) at 79 °C. After 2 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Cu-pyrazolone complex 55 (124 mg, 0.161 mmol, 75%) was obtained as a brown solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 55. IR (Diamond-ATR, neat) νmax (cm-1) = 1594, 1573, 1530, 1511, 1503, 1487, 1438, 1392, 1321, 1286, 1240, 1172, 1026, 902, 804, 796, 754, 699. HRMS (ES-ToF) m/z: [M – Solvent + H]+ calc. for (C36H31CuN4O6)+: 678.1534, found: 678.1542. m.p.: 211 – 214 °C (EtOH). Anal. Calcd for C36H30CuN4O6: C, 63.76; H, 4.46; N, 8.26. Found: C, 63.56; H, 4.46; N, 8.18. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11497 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11497 3.2 identifier=10.14469/HPC/11497 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR Data for Compound 55 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI not supported 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=InChI not supported 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=[N][Cu]1(OC2=C(C(C3=CC=CC=C3)=O1)C=N([Cu])N2CC4=CC=C(OC)C=C4)([O])([O])[N] 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11497 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11497&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11497&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11497&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11497&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11497&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11497&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11497&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11497&file=8 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11497&file=9 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11497&file=10 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11402 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR data for Bis(ethanol) bis((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)copper (55) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11497 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11423 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11423 3.2 identifier=10.14469/HPC/11423 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Primary crystal structure data for Compound 55. Bis(ethanol) bis((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)copper 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C18H16N2O3.C8H7NO.C7H4O2.C2H2.C.Cu.N.3H/c1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;1-10-8-4-2-7(6-9)3-5-8;1-2-3-4-7(9)5-6-8;1-2;;;;;;/h2-11,22H,12H2,1H3;2-5H,1H3;1-3,9H;1-2H;;;;;;/q-1;;-1;;;+4;;;;/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=UCJSAQDDNOYLGY-UHFFFAOYSA-L 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11423 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11423&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11423&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11423&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11423&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11423&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11402 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qmz 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qmz 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qmz 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6QMZ 4.2 identifier=10.5517/CCDC.CSD.CC2D6QMZ 4.3 item=title 4.3 IFD.property.label=CCDC 2211001: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2211001 4.3 alternateidentifier=2211001 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11423 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qmz 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11423 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11402 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11375 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11375 2.2 identifier=10.14469/HPC/11375 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=38 2.3 IFD.property.label=Compound 38: (m-O)-Di-[cyclopentadienyl-bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zirconium] 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11375 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11612 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11613 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11392 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=1H and 13C primary NMR, IR and crystal data for (m-O)-Di-[cyclopentadienyl-bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zirconium] (38): Cp2ZrCl2 (148 mg, 0.506 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (235 mg, 1.01 mmol, 2.00 equiv) and pyridine (80.0 mg, 0.08 mL, 1.01 mmol, 2.00 equiv) in THF (10 mL) at 65 °C. The mixture was heated at reflux for 16 h, cooled to room temperature, diluted with CH2Cl2 (10 mL) and a mixture of Et2O and hexanes (1 : 1; 30 mL) was added. The precipitated pyridine hydrochloride was removed by filtration and the filtrate was evaporated. Recrystallization of the residue from PhMe and hexanes gave Zr-pyrazolone complex 38 (201 mg, 0.160 mmol, 32%) as a yellow-white solid. 1H-NMR (400 MHz, CDCl3): δ (ppm) = 7.96 – 7.86 (m, 5H), 7.80 (s, 1H), 7.78 (s, 1H), 7.71 (s, 1H), 7.65 (s, 1H), 7.57 (s, 2H), 7.57 – 7.52 (m, 1H), 7.48 (t, J = 7.8 Hz, 2H), 7.37 (q, J = 7.5 Hz, 2H), 7.28 (dd, J = 8.8, 6.7 Hz, 3H), 7.18 (t, J = 7.5 Hz, 1H), 6.60 (d, J = 1.8 Hz, 8H), 4.51 (ddq, J = 57.2, 10.8, 7.1 Hz, 1H), 4.22 (dq, J = 10.9, 7.2 Hz, 1H), 4.13 (dq, J = 10.8, 7.2 Hz, 1H), 3.95 (dq, J = 10.6, 7.1 Hz, 2H), 3.78 (dq, J = 10.6, 7.1 Hz, 1H), 1.49 (t, J = 7.1 Hz, 2H), 1.26 (t, J = 7.2 Hz, 3H), 1.20 (t, J = 7.1 Hz, 2H), 1.11 (t, J = 7.0 Hz, 3H). 13C{1H}-NMR (101 MHz, CDCl3): δ (ppm) = 169.7, 169.4, 168.6, 168.3, 162.2, 162.0, 161.5, 161.1, 138.9, 138.8, 138.7, 138.6, 138.4, 138.3, 138.2, 129.2, 129.2, 129.1, 129.0, 128.7, 126.8, 126.6, 126.4, 126.2, 121.8, 121.4, 120.9, 120.5, 120.2, 118.3, 118.1, 95.5, 95.1, 94.3, 93.9, 63.9, 63.1, 62.9, 62.6, 14.7, 14.2, 14.2. IR (Diamond-ATR, neat) νmax (cm-1) = 1651, 1634, 1612, 1593, 1586, 1541, 1530, 1500, 1489, 1467, 1431, 1387, 1357, 1321, 1254, 1117, 1084, 1055, 1009, 954, 775, 738, 690. HRMS (ES-ToF) m/z: [M + H]+ calc. for ()+:, found:. m.p.: >190 °C (decomp.). Anal. Calcd for C58H54N8O13Zr2 ∙ 0.35 ZrO2: C, 53.07; H, 4.15; N, 8.54. Found: C, 53.50; H, 4.10; N, 8.32. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11612 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11612 3.2 identifier=10.14469/HPC/11612 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR Data for Compound 38. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=[][Zr]12(OC3=C(C(OCC)=O1)C=NN3C4=CC=CC=C4)(O[Zr]5(O=C6OCC)(OC7=C6C=NN7C8=CC=CC=C8)([])OC(N(C9=CC=CC=C9)N=C%10)=C%10C(OCC)=O5)O=C(OCC)C%11=C(O2)N(C%12=CC=CC=C%12)N=C%11.c%13cccc%13.c%14cccc%14 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11612 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11612&file=1 3.3 item=relatedidentifier 3.3 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value=10.14469/HPC/11645 4.2 identifier=10.14469/HPC/11645 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for (m-O)-Di-[cyclopentadienyl-bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zirconium] (38), 1H, 13C, HMQC 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=Not supported by InChI 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=Not supported by InChI 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=HMQC 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus1 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus2 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl2=13C 4.3 item=subject 4.3 subjectscheme=NMR_Solvent 4.3 IFD.property.dataobject.fairspec.nmr.expt_solvent=CDCl3 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=[][Zr]12(OC3=C(C(OCC)=O1)C=NN3C4=CC=CC=C4)(O[Zr]5(O=C6OCC)(OC7=C6C=NN7C8=CC=CC=C8)([])OC(N(C9=CC=CC=C9)N=C%10)=C%10C(OCC)=O5)O=C(OCC)C%11=C(O2)N(C%12=CC=CC=C%12)N=C%11.c%13cccc%13.c%14cccc%14 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 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subjectscheme=NMR_Nucleus1 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus2 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl2=13C 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=[][Zr]12(OC3=C(C(OCC)=O1)C=NN3C4=CC=CC=C4)(O[Zr]5(O=C6OCC)(OC7=C6C=NN7C8=CC=CC=C8)([])OC(N(C9=CC=CC=C9)N=C%10)=C%10C(OCC)=O5)O=C(OCC)C%11=C(O2)N(C%12=CC=CC=C%12)N=C%11.c%13cccc%13.c%14cccc%14 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 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relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11644&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11644&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11613 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Primary NMR Data for Sample 38. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11644 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11613 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11392 3.1 schemalocation=http://datacite.org/schema/kernel-4 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(m-O)-Di-[cyclopentadienyl-bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zirconium] 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C11H9N2O3.C7H5N2.C5H6O3.C5H5.CH2.O.Zr.2H/c1-16-11(15)9-7-12-13(10(9)14)8-5-3-2-4-6-8;1-8-9-7-5-3-2-4-6-7;1-2-8-5(7)3-4-6;1-2-4-5-3-1;;;;;/h2-7,14H,1H2;1-5H;7H,2H2,1H3;1-5H;1H2;;;;/q-1;;-1;;;;+4;;/p-2/b;9-8+;;;;;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=QWQRIZPQGBAXOP-WANCRVGWSA-L 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11392 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11392&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11392&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11392&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11375 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q6k 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q6k 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q6k 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6Q6K 4.2 identifier=10.5517/CCDC.CSD.CC2D6Q6K 4.3 item=title 4.3 IFD.property.label=CCDC 2210988: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210988 4.3 alternateidentifier=2210988 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11392 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q6k 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11392 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11375 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11335 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11335 2.2 identifier=10.14469/HPC/11335 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=16 2.3 IFD.property.label=Compound 16: bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)magnesium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11335 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11691 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11542 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11543 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11336 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=1H and 13C primary NMR, IR and crystal data for Bis(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)magnesium (16): MgCl2 (48.0 mg,0.499 mmol, 1.00 equiv) in EtOH and H2O (1 : 1; 2.0 mL) was added with stirring to pyrazolone 6 (232 mg, 0.999 mmol, 2.00 equiv) in EtOH (3.0 mL) at 79 °C. Aqueous NaOH (2 M; 0.5 mL, 0.999 mmol, 2.00 equiv) was added with stirring and the mixture was heated at reflux for 15 h, after which the mixture was cooled to room temperature, the precipitate was collected by filtration and dried in vacuo. Mg-pyrazolone complex 16 (205 mg, 0.354 mmol, 71%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 16. 1H-NMR (400 MHz, OC(CD3)2): δ (ppm) = 8.15 (d, J = 8.1 Hz, 2H), 7.57 (s, 1H), 7.33 (t, J = 7.8 Hz, 2H), 7.10 (t, J = 7.4 Hz, 1H), 4.24 (q, J = 7.1 Hz, 2H), 3.63 – 3.53 (m, 2H), 1.28 (t, J = 7.1 Hz, 3H), 1.12 (t, J = 7.0 Hz, 2H). 13C{1H}-NMR (101 MHz, OC(CD3)2): δ (ppm) = 170.0, 166.9, 141.6, 139.6, 129.1, 124.6, 119.8, 93.1, 60.6, 58.5, 18.9, 14.8. IR (Diamond-ATR, neat) νmax (cm-1) = 1680, 1647, 1599, 1566, 1527, 1499, 1465, 1457, 1420, 1360, 1331, 1231, 1208, 1081, 948, 784, 752. m.p.: 273 – 277 °C (EtOH). Anal. Calcd for C24H22MgN4O6 ∙ 2 EtOH ∙ H2O: C, 56.34; H, 6.08; N, 9.39. Found: C, 56.11; H, 5.39; N, 9.65. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11691 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11691 3.2 identifier=10.14469/HPC/11691 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.fairspec.compound.id=16 3.3 IFD.property.label=Compound 16: bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)magnesium. NMR and IR prediction, G = -2107.704571 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 schemeuri=https://doi.org/10.1351/goldbook.G02629 3.3 subjectscheme=Gibbs_Energy 3.3 valueuri=http://gaussian.com/thermo/ 3.3 Gibbs_Energy=-2107.704571 3.3 item=subject 3.3 subjectscheme=IFD.Comp 3.3 IFD.property.dataobject.fairspec.comp.description=Gaussian computation 3.3 item=subject 3.3 subjectscheme=IFD.Comp.IR 3.3 IFD.Comp.IR=Predicted IR Spectrum 3.3 item=subject 3.3 subjectscheme=IFD.Comp.NMR 3.3 IFD.Comp.NMR=Predicted NMR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/2C12H12N2O3.2C2H6O.Mg/c2*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;2*1-2-3;/h2*3-8,15H,2H2,1H3;2*3H,2H2,1H3;/q;;;;+2/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 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schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11543 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11543&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11543&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11543&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11543&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11335 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR data for Bis(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)magnesium (16) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11543 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11336 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11336 3.2 identifier=10.14469/HPC/11336 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Primary crystal structure data for compound 16. Bis(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)magnesium 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C8H6NO3.C3H3.C2H4O.2CH3.CH2.Mg.N.HO.2H/c1-4-5-9-7(10)6(2)8(11)12-3;1-3-2;1-2-3;;;;;;;;/h1,4,10-11H,3H2;1-3H;2-3H,1H2;2*1H3;1H2;;;1H;;/q;;;;;;+2;;;;/p-2/b8-6+;;;;;;;;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=VNDDMZDXQGMAQE-OEJSPNSHSA-L 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11336 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11336&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11336&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11336&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11336&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11336&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11336&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11336&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6pz9 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6pz9 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11335 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary crystal structure data for Bis(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)magnesium (16) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6pz9 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6PZ9 4.2 identifier=10.5517/CCDC.CSD.CC2D6PZ9 4.3 item=title 4.3 IFD.property.label=CCDC 2210981: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210981 4.3 alternateidentifier=2210981 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11336 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6pz9 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11336 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11335 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11747 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11747 2.2 identifier=10.14469/HPC/11747 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=73 2.3 IFD.property.label=Compound 73: Bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)dioxouranium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11747 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/12306 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)dioxouranium (73): UO2(NO3)2•6H2O (178 mg, 0.354 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (194 mg, 0.707 mmol, 2.00 equiv) and pyridine (3.00 mL) in EtOH (7.00 mL) at 79 °C. The mixture was heated at reflux for 16 h, cooled to room temperature, when Et2O (30 mL) and hexanes (20 mL) were added and the precipitate of pyridinium nitrate was removed by filtration. Uranyl-pyrazolone complex 73 ( g, mmol, %) was obtained as xx solid by slow evaporation from the ethanolic filtrate. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/12306 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/12306 3.2 identifier=10.14469/HPC/12306 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=Crystal structure data for Compound 73 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/3C18H16N2O3.La/c3*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;/h3*2-11,22H,12H2,1H3;/q;;;+3/p-3 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=PJRHEQYLJOBDEB-UHFFFAOYSA-K 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=12306 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12306&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12306&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12306&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11747 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Full crystal structure data for 73 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/12306 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11747 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11401 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11401 2.2 identifier=10.14469/HPC/11401 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=54 2.3 IFD.property.label=Compound 54: Bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)copper polymer 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11401 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11505 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11422 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure, NMR and IR data for Bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)copper polymer (54): Cu(OAc)2•H2O (61.0 mg, 0.308 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (143 mg, 0.616 mmol, 2.00 equiv) in EtOH (3.5 mL) at 79 °C. After 2 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Cu-pyrazolone complex 54 (141 mg, 0.268 mmol, 88%) was obtained as a green-brown solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 54. IR (Diamond-ATR, neat) νmax (cm-1) = 1615, 1593, 1382, 1554, 1498, 1457, 1438, 1372, 1338, 1262, 1126, 1086, 1014, 950, 905, 775, 747, 686. HRMS (ES-ToF) m/z: [M – Solvent + H]+ calc. for (C24H23CuN4O6)+: 526.0908, found: 526.0907. m.p.: 239 – 241 °C (EtOH). Anal. Calcd for C24H22CuN4O6: C, 54.80; H, 4.22; N, 10.65. Found: C, 54.37; H, 4.17; N, 10.58. Alternatively Anal. Calcd for C24H22CuN4O6 ∙ 0.05 CuO: C, 54.39; H, 4.18; N, 10.57. Found: C, 54.37; H, 4.17; N, 10.58. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11505 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11505 3.2 identifier=10.14469/HPC/11505 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR data for Compound 54. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI not supported 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=InChI not supported 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=[N][Cu]1(OC2=C(C(OCC)=O1)C=N([Cu])N2C3=CC=CC=C3)([O])([O])[N] 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11505 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11505&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11505&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11505&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11505&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11505&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11505&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11505&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11401 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR data for Bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)copper polymer (54) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11505 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11422 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11422 3.2 identifier=10.14469/HPC/11422 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Primary crystal structure data for Compound 54. Bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)copper polymer 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C12H13N2O3.C11H8N2O3.CH.2Cu.2H/c1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;1-4-8(5-2)13-10(14)9(7-12-13)11(15)16-6-3;;;;;/h3-8,12,15H,2H2,1H3;4-5,7H,6H2,3H3;1H;;;;/q-1;;;;+2;;/p-1 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=NGFUJWBUXPJXCH-UHFFFAOYSA-M 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11422 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11422&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11422&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11422&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11422&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11422&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11422&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11401 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qly 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qly 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qly 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6QLY 4.2 identifier=10.5517/CCDC.CSD.CC2D6QLY 4.3 item=title 4.3 IFD.property.label=CCDC 2211000: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2211000 4.3 alternateidentifier=2211000 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11422 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qly 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11422 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11401 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11374 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11374 2.2 identifier=10.14469/HPC/11374 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=37 2.3 IFD.property.label=Compound 37: Cyclopentadienyl-bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zirconium chloride 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11374 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11610 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11611 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11391 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=1H and 13C primary NMR, IR and crystal data for Cyclopentadienyl-bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zirconium chloride (37): Cp2ZrCl2 (147 mg, 0.501 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (277 mg, 1.00 mmol, 2.00 equiv) and pyridine (79.0 mg, 0.08 mL, 1.00 mmol, 2.00 equiv) in THF (10 mL) at 65 °C. The mixture was heated at reflux for 16 h, was cooled to room temperature, diluted with CH2Cl2 (10 mL) and a mixture of Et2O and hexanes (1 : 1; 30 mL) was added. The precipitated pyridine hydrochloride was removed by filtration and the filtrate was evaporated. Recrystallization of the residue from PhMe and hexanes gave Zr-pyrazolone complex 37 (214 mg, 0.288 mmol, 57%) as a white solid. 1H-NMR (400 MHz, CDCl3): δ (ppm) = 7.56 (s, 1H), 7.48 (s, 1H), 7.45 (d, J = 3.2 Hz, 1H), 7.42 – 7.37 (m, 2H), 7.31 – 7.26 (m, 5H), 6.93 – 6.89 (m, 1H), 6.87 (dd, J = 8.7, 3.3 Hz, 2H), 6.84 – 6.80 (m, 2H), 6.60 – 6.53 (m, 1H), 6.50 (s, 5H), 6.49 (s, 4H), 5.17 – 5.02 (m, 3H), 5.02 – 4.95 (m, 1H), 4.87 – 4.78 (m, 2H), 4.69 (d, J = 14.7 Hz, 1H), 4.47 (dq, J = 10.8, 7.1 Hz, 1H), 4.35 (dq, J = 10.9, 7.1 Hz, 1H), 3.87 (dqd, J = 10.8, 7.1, 2.0 Hz, 2H), 3.80 (s, 3H), 3.77 – 3.69 (m, 8H), 3.38 (dq, J = 10.9, 7.1 Hz, 1H), 3.17 (dq, J = 10.9, 7.1 Hz, 1H), 1.40 (t, J = 7.1 Hz, 2H), 1.04 (t, J = 7.1 Hz, 3H), 0.96 (t, J = 7.1 Hz, 2H), 0.78 (t, J = 7.2 Hz, 3H). 13C{1H}-NMR (101 MHz, CDCl3): δ (ppm) = 169.5, 169.1, 168.1, 168.0, 162.1, 161.7, 161.4, 161.2, 159.4, 159.3, 159.1, 137.8, 137.6, 137.5, 137.4, 130.6, 129.2, 129.1, 129.1, 128.9, 128.7, 128.6, 118.2, 118.0, 114.2, 114.0, 114.0, 113.9, 94.5, 93.9, 93.1, 93.0, 63.6, 62.6, 62.2, 62.2, 55.4, 55.3, 55.2, 49.6, 49.6, 49.4, 49.1, 14.6, 14.1, 13.9. IR (Diamond-ATR, neat) νmax (cm-1) = 1593, 1532, 1511, 1443, 1384, 1353, 1327, 1228, 1176, 1088, 1028, 798, 775. HRMS (APCI) m/z: [M + H]+ calc. for (C33H36ClN4O8Zr)+: 741.1263, found: 741.1297. m.p.: 173 – 175 °C (PhMe/hexanes). Anal. Calcd for C33H35ClN4O8Zr ∙ 0.2 C7H8: C, 54.31; H, 4.85; N, 7.36. Found: C, 54.30; H, 4.86; N, 7.36. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11610 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11610 3.2 identifier=10.14469/HPC/11610 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR Data for Compound 37. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=Variable attachment points not supported by InChI 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=Variable attachment points not supported by InChI 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=Cl[Zr]12(OC3=C(C(OCC)=O1)C=NN3CC4=CC=C(OC)C=C4)([])OC5=C(C(OCC)=O2)C=NN5CC6=CC=C(OC)C=C6.c7cccc7 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11610 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11610&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11610&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11610&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11610&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11374 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR Data for Cyclopentadienyl-bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zirconium chloride (37) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11610 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11611 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11611 3.2 identifier=10.14469/HPC/11611 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 37. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 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Cyclopentadienyl-bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zirconium chloride 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C14H16N2O4.C3H3.C2H2.Cl.Zr/c1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;1-3-2;1-2;;/h4-8,17H,3,9H2,1-2H3;1-3H;1-2H;;/q-1;;;;+2/p-1 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=YJCYLCHFNGTUKU-UHFFFAOYSA-M 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11391 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11391&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11391&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11391&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11391&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11391&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11391&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11391&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11374 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q5j 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q5j 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary crystal structure data for Cyclopentadienyl-bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zirconium chloride (37) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q5j 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6Q5J 4.2 identifier=10.5517/CCDC.CSD.CC2D6Q5J 4.3 item=title 4.3 IFD.property.label=CCDC 2210987: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210987 4.3 alternateidentifier=2210987 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11391 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q5j 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11391 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11374 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11748 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11748 2.2 identifier=10.14469/HPC/11748 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=74 2.3 IFD.property.label=Compound 74: Bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)dioxouranium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11748 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/12402 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)dioxouranium (74): UO2(NO3)2•6H2O (200 mg, 0.398 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (185 mg, 0.797 mmol, 2.00 equiv) and pyridine (3.00 mL) in EtOH (7 mL) at 79 °C. The mixture was heated at reflux for 16 h, cooled to room temperature. Et2O (30 mL) and hexanes (20 mL) were added and the precipitate of pyridinium nitrate was removed by filtration. Uranyl-pyrazolone complex 74 (118 mg, 0.133 mmol, 33%) was obtained as a fluorescent-yellow solid by slow evaporation from the ethanolic pyridine filtrate. IR (Diamond-ATR, neat) νmax (cm-1) = 1621, 1596, 1532, 1496, 1443, 1437, 1324, 1249, 1157, 1086, 952, 926, 698. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/12402 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/12402 3.2 identifier=10.14469/HPC/12402 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Crystal data for compound 74. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C14H9N2O4.C6H5.C5H4N2O3.C3H3.C2H2N.2CH2.2O.U.8H/c1-2-8-19-20-10-13(17)12-9-15-16(14(12)18)11-6-4-3-5-7-11;1-2-4-6-5-3-1;1-10-5(9)3-2-6-7-4(3)8;2*1-3-2;;;;;;;;;;;;;/h4,6-8,18H,1-2H2;1-5H;1-2,9H,(H,7,8);1-3H;1-2H;2*1H2;;;;;;;;;;;/q;;;;;;;;;+3;;;;;;;;/p-3/b;;5-3+;;;;;;;;;;;;;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=QJKRBBNAIRGDEB-LQJLSTEWSA-K 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=12402 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12402&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12402&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12402&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12402&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12402&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11748 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Full crystal image data for Compound 74. 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/12402 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11748 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11400 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11400 2.2 identifier=10.14469/HPC/11400 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=53 2.3 IFD.property.label=Compound 53: Bis(ethanol) bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)copper 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11400 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11496 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11421 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure, NMR and IR data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)copper (53): Cu(OAc)2•H2O (68.0 mg, 0.340 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (188 mg, 0.681 mmol, 2.00 equiv) in EtOH (3.5 mL) at 79 °C. After 3.5 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Cu-pyrazolone complex 53 (103 mg, 0.146 mmol, 43%) was obtained as a green-brown solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an ethanolic pyridine solution of complex 53. IR (Diamond-ATR, neat) νmax (cm-1) = 1662, 1560, 1550, 1525, 1511, 1465, 1437, 1414, 1329, 1236, 1217, 1183, 1173, 1115, 1040, 1010, 794, 778. HRMS (ES-ToF) m/z: [M – Solvent + H]+ calc. for (C28H31CuN4O8)+: 614.1432, found: 614.1454. m.p.: 211 – 213 °C (EtOH). Anal. Calcd for C28H30CuN4O8 ∙ 0.65 CuO: C, 50.51; H, 4.54; N, 8.41. Found: C, 50.46; H, 4.57; N, 8.39. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11496 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11496 3.2 identifier=10.14469/HPC/11496 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR data for Compound 53. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/2C14H16N2O4.2C2H6O.Cu/c2*1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;2*1-2-3;/h2*4-8,17H,3,9H2,1-2H3;2*3H,2H2,1H3;/q;;;;+2/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=CEUCFEACXCNTTA-UHFFFAOYSA-L 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=CCO([H])[Cu]12(OC3=C(C(OCC)=O2)C=NN3CC4=CC=C(OC)C=C4)(O([H])CC)O=C(OCC)C(C=N5)=C(O1)N5CC6=CC=C(OC)C=C6 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11496 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11496&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11496&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11496&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11496&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11496&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11496&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11496&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11400 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)copper (53) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11496 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11421 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11421 3.2 identifier=10.14469/HPC/11421 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Primary crystal structure data for Compound 53. Bis(ethanol) bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)copper 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C14H15N2O4.C14H14N2O4.2C5H5N.Cu.5H/c2*1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;2*1-2-4-6-5-3-1;;;;;;/h4-9,17H,3H2,1-2H3;4-6,8-9,17H,3H2,1-2H3;2*1-5H;;;;;;/q;3*-1;+5;;;;;/p-2/b;10-9-;;;;;;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=KHURCLWAMGMHFQ-ZRZISLBFSA-L 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11421 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11421&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11421&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11421&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11421&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11421&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11421&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11421&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11400 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qkx 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qkx 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qkx 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6QKX 4.2 identifier=10.5517/CCDC.CSD.CC2D6QKX 4.3 item=title 4.3 IFD.property.label=CCDC 2210999: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210999 4.3 alternateidentifier=2210999 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11421 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qkx 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11421 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11400 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11373 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11373 2.2 identifier=10.14469/HPC/11373 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=34 2.3 IFD.property.label=Compound 34: Tetrakis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zirconium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11373 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11617 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11616 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11390 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=1H and 13C primary NMR, IR and crystal data for Tetrakis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zirconium (34): ZrCl4•2THF (95.0 mg, 0.253 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (235 mg, 1.01 mmol, 4.00 equiv) in EtOH (3.0 mL) at 79 °C. The mixture was heated at reflux for 14 h, cooled to room temperature, and the precipitate was collected by filtration and dried in vacuo. Zr-pyrazolone complex 34 (237 mg, 0.233 mmol, 93%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 34. 1H-NMR (400 MHz, OC(CD3)2): δ (ppm) = 8.00 (dd, J = 7.7, 1.9 Hz, 2H), 7.74 (s, 1H), 7.24 (dd, J = 8.5, 6.8 Hz, 2H), 7.18 (dd, J = 8.4, 6.0 Hz, 1H), 4.11 (q, J = 7.1 Hz, 2H), 1.13 (t, J = 7.1 Hz, 3H). 1H-NMR (400 MHz, CDCl3): δ (ppm) = 7.97 – 7.93 (m, 2H), 7.71 (s, 1H), 7.20 – 7.12 (m, 3H), 3.95 (q, J = 7.1 Hz, 2H), 1.09 (t, J = 7.1 Hz, 3H). 13C{1H}-NMR (101 MHz, OC(CD3)2): δ (ppm) = 169.2, 163.4, 139.6, 138.8, 129.6, 126.6, 121.0, 95.9, 62.9, 14.5. 13C{1H}-NMR (101 MHz, CDCl3): δ (ppm) = 168.2, 162.5, 138.6, 138.4, 128.7, 125.9, 120.6, 95.4, 62.1, 14.3. IR (Diamond-ATR, neat) νmax (cm-1) = 1617, 1595, 1587, 1521, 1498, 1429, 1321, 1255, 1118, 1084, 956, 778, 752. HRMS (ES-ToF) m/z: [M + H]+ calc. for (C48H45N8O12Zr)+:, found: 1015.2214. m.p.: 227 – 231 °C (EtOH). Anal. Calcd for C48H44N8O12Zr: C, 56.74; H, 4.36; N, 11.03. Found: C, 56.83; H, 4.31; N, 10.97. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11617 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11617 3.2 identifier=10.14469/HPC/11617 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 34. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11617 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11373 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11619 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11620 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11618 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11623 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11626 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11622 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11625 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11621 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11624 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary NMR Data for Tetrakis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zirconium (34) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11619 4.1 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IFD.representation.structure.inchikey=UANOGLBNQFBPFY-UHFFFAOYSA-J 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=1D 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=13C 4.3 item=subject 4.3 subjectscheme=NMR_Solvent 4.3 IFD.property.dataobject.fairspec.nmr.expt_solvent=acetone-d6 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=CCOC(C1=C(O2)N(C3=CC=CC=C3)N=C1)=O[Zr]4256(O=C(OCC)C7=C(O5)N(C8=CC=CC=C8)N=C7)(O=C(OCC)C9=C(O6)N(C%10=CC=CC=C%10)N=C9)OC%11=C(C(OCC)=O4)C=NN%11C%12=CC=CC=C%12 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11619 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11619&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11619&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11619&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11619&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11619&file=5 4.3 item=relatedidentifier 4.3 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Tetrakis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zirconium 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C12H10N2O3.C9H7N2O3.C3H3.C2Cl2.Cl2.ClH.Cl.Zr.3H/c1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;1-4-14-9(13)7-5-10-11(6(2)3)8(7)12;1-3-2;3-1-2-4;1-2;;;;;;/h3-8H,1-2H2;2-3,5H,1,4H2;1-3H;;;1H;;;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=VBOUQRPHGMXYBJ-UHFFFAOYSA-N 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11390 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11390&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11390&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11390&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11390&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11390&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11373 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q4h 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q4h 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary crystal structure data for Tetrakis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zirconium (34) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q4h 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6Q4H 4.2 identifier=10.5517/CCDC.CSD.CC2D6Q4H 4.3 item=title 4.3 IFD.property.label=CCDC 2210986: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210986 4.3 alternateidentifier=2210986 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11390 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q4h 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11390 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11373 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11749 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11749 2.2 identifier=10.14469/HPC/11749 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=75 2.3 IFD.property.label=Compound 75: Bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)dioxouranium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11749 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/12508 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)dioxouranium (75): UO2(NO3)2•6H2O (149 mg, 0.297 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (183 mg, 0.593 mmol, 2.00 equiv) and pyridine (3.00 mL) in EtOH (7 mL) at 79 °C. The mixture was heated at reflux for 16 h, cooled to room temperature, when Et2O (30 mL) and hexanes (20 mL) were added and the precipitate of pyridinium nitrate was removed by filtration. Uranyl-pyrazolone complex 75 ( mg, mmol, %) was obtained as a solid by slow evaporation from the ethanolic filtrate. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/12508 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/12508 3.2 identifier=10.14469/HPC/12508 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Primary crystal structure data for Compound 75. Bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)dioxouranium 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C17H13N2O2.C12H11N2O3.C12H8N2O2.C11H10N2O2.C7H5O.C6H5.C5H5N.C5H3.C3H3N.C2H2.CH4O.2CH3O.4O.2U.4H/c20-16(14-9-5-2-6-10-14)15-11-18-19(17(15)21)12-13-7-3-1-4-8-13;1-17-11-4-2-9(3-5-11)7-14-12(16)10(8-15)6-13-14;1-9(15)11-7-13-14(12(11)16)8-10-5-3-2-4-6-10;1-15-10-4-2-9(3-5-10)8-13-11(14)6-7-12-13;8-6-7-4-2-1-3-5-7;2*1-2-4-6-5-3-1;1-3-5-4-2;1-3-4-2;4*1-2;;;;;;;;;;/h2-5,7-11,20-21H,12H2;2-6,16H,7H2,1H3;3-7,16H,8H2;2-5,14H,8H2,1H3;1-5H;2*1-5H;3-5H;1-3H;1-2H;2H,1H3;2*1H3;;;;;;;;;;/q;2*-1;;;;;;;;;;;;;;;+3;+4;;;;/p-5/b16-14-;;;;;;;;;;;;;;;;;;;;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=ZJYCMBJYEBCWLZ-UEFXZIOSSA-I 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=12508 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12508&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12508&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12508&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12508&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12508&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12508&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=12508&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11749 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2ftf6x 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2ftf6x 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Full crystal data for Bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)dioxouranium (75). 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2ftf6x 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2FTF6X 4.2 identifier=10.5517/CCDC.CSD.CC2FTF6X 4.3 item=title 4.3 IFD.property.label=CCDC 2258759: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2258759 4.3 alternateidentifier=2258759 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/12508 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2ftf6x 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/12508 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11749 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11733 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11733 2.2 identifier=10.14469/HPC/11733 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=52 2.3 IFD.property.label=Compound 52: Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)zinc 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.2 item=subjects 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchi 2.3 IFD.representation.structure.inchi=InChI=1S/2C6H8N2O3.2C2H6O.Zn/c2*1-2-11-6(10)4-3-7-8-5(4)9;2*1-2-3;/h2*3H,2H2,1H3,(H2,7,8,9);2*3H,2H2,1H3;/q;;;;+2/p-2 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchi 2.3 IFD.representation.structure.inchi=InChI=1S/2C6H8N2O3.Zn/c2*1-2-11-6(10)4-3-7-8-5(4)9;/h2*3H,2H2,1H3,(H2,7,8,9);/q;;+2/p-2 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchikey 2.3 IFD.representation.structure.inchikey=HICBMZAVCHBSGQ-UHFFFAOYSA-L 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchikey 2.3 IFD.representation.structure.inchikey=RSEVGHQXKLHQBV-UHFFFAOYSA-L 2.3 item=subject 2.3 subjectscheme=SMILES 2.3 IFD.representation.structure.smiles=O=C(C1=C(O[Zn]OC2=C(C(OCC)=O)C=NN2)NN=C1)OCC.CCO.CCO 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11733 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11733&file=1 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11733&file=2 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11733&file=3 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11733&file=4 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)zinc (52): Zn(OAc)2•2H2O (76.0 mg, 0.346 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (108 mg, 0.692 mmol, 2.00 equiv) in EtOH (4.0 mL) at 79 °C. After 48 h at reflux, heating was stopped and Et2O (10 mL) was slowly added to the warm solution. On cooling to room temperature, the resultant precipitate was collected by filtration and dried in vacuo. Zn-pyrazolone complex 52 (114 mg, 0.244 mmol, 70%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 52. 1H-NMR (400 MHz, OS(CD3)2): δ (ppm) = 11.37 (s, 1H), 7.37 (s, 1H), 4.16 – 4.10 (m, 3H), 1.21 (d, J = 8.5 Hz, 4H). 13C{1H}-NMR (126 MHz, OS(CD3)2): δ (ppm) = 172.5, 167.6, 138.5, 89.3, 59.2, 14.5. IR (Diamond-ATR, neat) νmax (cm-1) = 3322, 1666, 1635, 1527, 1437, 1318, 1275, 1172, 1120, 1064, 1009, 932, 858, 787, 751, 708. m.p.: >260 °C (EtOH) (decomp.). Anal. Calcd for C6H7N2O3Zn: C, 32.68; H, 3.20; N, 12.70. Found: C, 35.72; H, 3.72; N, 12.71. 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11733 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11726 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11726 2.2 identifier=10.14469/HPC/11726 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=44 2.3 IFD.property.label=Compound 44. Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)manganese 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.2 item=subjects 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchi 2.3 IFD.representation.structure.inchi=InChI=1S/2C6H8N2O3.Mn/c2*1-2-11-6(10)4-3-7-8-5(4)9;/h2*3H,2H2,1H3,(H2,7,8,9);/q;;+2/p-2 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchikey 2.3 IFD.representation.structure.inchikey=ZLXCZSZUXUDCRI-UHFFFAOYSA-L 2.3 item=subject 2.3 subjectscheme=SMILES 2.3 IFD.representation.structure.smiles=O=C(C1=C(O[Mn]OC2=C(C(OCC)=O)C=NN2)NN=C1)OCC.CCO.CCO 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11726 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11726&file=1 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11726&file=2 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11726&file=3 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11726&file=4 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)manganese (44: Mn(OAc)2 (64.0 mg, 0.368 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (115 mg, 0.737 mmol, 2.00 equiv) in EtOH (6.5 mL) at 79 °C. The mixture was heated at reflux for 18 h, cooled to room temperature, Et2O was added (15 mL), and the precipitate was collected by filtration and dried in vacuo. Mn-pyrazolone complex 44 (99.0 mg, 0.216 mmol, 59%) was obtained as a pale-pink solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 44. IR (Diamond-ATR, neat) νmax (cm-1) = 3336, 1663, 1638, 1545, 1525, 1435, 1319, 1269, 1172, 1118, 1061, 928, 787, 753. m.p.: >230 °C (EtOH) (decomp.). 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11726 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11399 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11399 2.2 identifier=10.14469/HPC/11399 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=50 2.3 IFD.property.label=Compound 50: Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zinc 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11399 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11658 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11657 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11420 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure, NMR and Computational data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zinc (50): Zn(OAc)2•2H2O (101 mg, 0.461 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (214 mg, 0.921 mmol, 2.00 equiv) in EtOH (10 mL). at 79 °C After 13 h at reflux, the mixture was cooled to room temperature and placed in an ice-bath. The resultant precipitate was collected by filtration, washed with Et2O (5.0 mL) and dried in vacuo. Zn-pyrazolone complex 50 (233 mg, 0.376 mmol, 82%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 50. 1H-NMR (400 MHz, CDCl3): δ (ppm) = 7.69 (d, J = 7.9 Hz, 2H), 7.61 (s, 1H), 7.17 (t, J = 7.7 Hz, 2H), 7.06 (t, J = 7.4 Hz, 1H), 4.11 (q, J = 7.1 Hz, 2H), 3.77 – 3.66 (m, 2H), 1.27 (dd, J = 16.8, 4.9 Hz, 3H), 1.23 (d, J = 4.9 Hz, 3H). 13C{1H}-NMR (101 MHz, CDCl3): δ (ppm) = 168.8, 164.5, 140.8, 138.0, 128.6, 126.1, 122.1, 93.1, 61.0, 58.6, 18.6, 14.5. IR (Diamond-ATR, neat) νmax (cm-1) = 1673, 1636, 1598, 1550, 1526, 1499, 1457, 1417, 1359, 1329, 1226, 1081, 1051, 947, 780, 753. HRMS (ES-ToF) m/z: [M – 2 EtOH + H]+ calc. for (C24H23N4O6Zn)+: 527.0904, found: 527.0884. m.p.: 150 – 154 °C (EtOH), >235 °C (decomp.). Anal. Calcd for C28H34N4O8Zn: C, 54.24; H, 5.53; N, 9.04. Found: C, 54.11; H, 4.96; N, 9.06. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11658 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11658 3.2 identifier=10.14469/HPC/11658 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 50. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11658 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11399 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11664 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11665 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11666 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11667 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11668 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary NMR Data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zinc (50) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11664 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11664 4.2 identifier=10.14469/HPC/11664 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zinc (50), 1H 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/2C12H12N2O3.2C2H6O.Zn/c2*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;2*1-2-3;/h2*3-8,15H,2H2,1H3;2*3H,2H2,1H3;/q;;;;+2/p-2 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=MDBZJJKKHIMUBW-UHFFFAOYSA-L 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=1D 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=[H]O(CC)[Zn]12(OC3=C(C(OCC)=O1)C=NN3C4=CC=CC=C4)(OC5=C(C(OCC)=O2)C=NN5C6=CC=CC=C6)O([H])CC 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11664 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11664&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11664&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11664&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11664&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11664&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11664&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11664&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11664&file=8 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11664&file=9 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11664&file=10 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11664&file=11 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11664&file=12 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11664&file=13 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11658 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Primary NMR Data for Sample 50 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11664 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11665 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11665 4.2 identifier=10.14469/HPC/11665 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zinc (50), 13C 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/2C12H12N2O3.2C2H6O.Zn/c2*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;2*1-2-3;/h2*3-8,15H,2H2,1H3;2*3H,2H2,1H3;/q;;;;+2/p-2 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=MDBZJJKKHIMUBW-UHFFFAOYSA-L 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=1D 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=13C 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=[H]O(CC)[Zn]12(OC3=C(C(OCC)=O1)C=NN3C4=CC=CC=C4)(OC5=C(C(OCC)=O2)C=NN5C6=CC=CC=C6)O([H])CC 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11665 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11665&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11665&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11665&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11665&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11665&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11665&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11665&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11665&file=8 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11665&file=9 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 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Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zinc 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C6H8N2O3.C6H5.C6H4.C3H4O.C3H5O.C2NO.CHO.2CH2.CH.N.O.Zn.9H/c1-2-11-6(10)4-3-7-8-5(4)9;2*1-2-4-6-5-3-1;1-3-4-2;1-2-3-4;1-2(3)4;1-2;;;;;;;;;;;;;;;/h3,10H,2H2,1H3,(H,8,9);1-5H;1-4H;1,3H2;2-4H,1H2;;2H;2*1H2;1H;;;;;;;;;;;;/q;;;;;-1;;;;;;;+3;;;;;;;;;/p-2/b6-4+;;;;;;;;;;;;;;;;;;;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=UTPPMKYXAKBCSQ-ICLYZFGZSA-L 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11420 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11420&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11420&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11420&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11420&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11420&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11420&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11420&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11420&file=8 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11399 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qfs 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qfs 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qfs 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6QFS 4.2 identifier=10.5517/CCDC.CSD.CC2D6QFS 4.3 item=title 4.3 IFD.property.label=CCDC 2210995: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210995 4.3 alternateidentifier=2210995 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11420 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qfs 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11420 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11399 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11372 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11372 2.2 identifier=10.14469/HPC/11372 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=33 2.3 IFD.property.label=Compound 33: Tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zirconium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11372 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11615 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11614 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11388 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=1H and 13C primary NMR, IR and crystal data for Tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zirconium (33): ZrCl4•2THF (52.0 mg, 0.138 mmol, 1.00 equiv) was added with stirring pyrazolone 8 (153 mg, 0.554 mmol, 4.00 equiv) in EtOH (3.0 mL) at 79 °C. The mixture was heated at reflux for 14 h, cooled to room temperature, and the precipitate was collected by filtration and dried in vacuo. Zr-pyrazolone complex 33 (76.0 mg, 0.0637 mmol, 46%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 33. 1H-NMR (400 MHz, OC(CD3)2): δ (ppm) = 7.48 (s, 1H), 7.30 – 7.20 (m, 2H), 6.75 – 6.67 (m, 2H), 4.92 (s, 2H), 3.74 (t, J = 7.1 Hz, 2H), 3.69 (s, 2H), 0.98 (t, J = 7.1 Hz, 3H). 1H-NMR (400 MHz, CDCl3): δ (ppm) = 7.53 (s, 1H), 7.23 – 7.20 (m, 2H), 6.66 – 6.63 (m, 2H), 4.90 (s, 2H), 3.68 (s, 3H), 3.63 (q, J = 7.1 Hz, 2H), 0.98 (t, J = 7.1 Hz, 3H). 13C{1H}-NMR (101 MHz, OC(CD3)2): δ (ppm) = 168.6, 163.1, 160.1, 137.2, 130.5, 130.4, 114.4, 94.6, 62.3, 55.5, 49.5, 14.5. 13C{1H}-NMR (101 MHz, CDCl3): δ (ppm) = 167.9, 162.2, 159.2, 137.4, 129.8, 129.3, 113.9, 94.1, 61.7, 55.3, 49.1, 14.2. IR (Diamond-ATR, neat) νmax (cm-1) = 1607, 1535, 1511, 1438, 1424, 1385, 1354, 1318, 1245, 1222, 1194, 1174, 1088, 1030, 805, 783, 760 742. HRMS (ES-ToF) m/z: [M + H]+ calc. for (C56H61N8O16Zr)+: 1191.3247, found: 1191.3220. m.p.: 150 – 152 °C (EtOH). Anal. Calcd for C56H60N8O16Zr ∙ C6H14: C, 58.24; H, 5.83; N, 8.76. Found: C, 58.64; H, 5.70; N, 8.43. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11615 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11615 3.2 identifier=10.14469/HPC/11615 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 33. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11615 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11372 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11633 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11632 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11631 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11634 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11630 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11627 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11629 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11628 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11635 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary NMR Data for Tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zirconium (33) 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Tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zirconium 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C14H16N2O4.C14H13N2O4.C12H6O2.C6H7N2O3.C6H5O.C3H2O3.C2H3N2.C2H2.CH3.3CH2.4CH.Zr.18H/c2*1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;1-8-2-3-9-6-10(7-9)12-11(8)4-5-13-14-12;1-2-11-6(10)4-3-7-8-5(4)9;1-4-5-6(2)7-3;4-2-1-3(5)6;1-3-4-2;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-8,17H,3,9H2,1-2H3;4-8,17H,3,9H2,2H3;2,4,6,8,10-11H;3,10H,1-2H2,(H,8,9);4-5H,3H3;4H,(H,5,6);1H,2H2;1-2H;1H3;3*1H2;4*1H;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;+6;;;;;;;;;;;;;;;;;;/p-6/b;;;6-4+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/t;;8-,10-,11+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m..1................................/s1 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=CYHAOUFXGYNWLU-MEFNBCHYSA-H 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11388 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11388&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11388&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11388&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11388&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11388&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11388&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11372 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q3g 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q3g 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary crystal structure data for Tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zirconium (33) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q3g 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6Q3G 4.2 identifier=10.5517/CCDC.CSD.CC2D6Q3G 4.3 item=title 4.3 IFD.property.label=CCDC 2210985: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210985 4.3 alternateidentifier=2210985 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11388 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q3g 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11388 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11372 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11329 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11329 2.2 identifier=10.14469/HPC/11329 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=14 2.3 IFD.property.label=Compound 14: (4-(Ethoxycarbonyl)-1H-pyrazol-5-olate)sodium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11329 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11570 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11568 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11330 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal, IR and NMR data for (4-(Ethoxycarbonyl)-1H-pyrazol-5-olate)sodium (14): NaOMe (0.5 M in MeOH; 1.81 mL, 0.903 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (141 mg, 0.903 mmol, 1.00 equiv) in MeOH (5.0 mL) at 65 °C. The mixture was heated at reflux for 30 h, cooled to room temperature and the mixture was co-evaporated to dryness with Et2O (4 x 15 mL). The precipitate was suspended in Et2O, collected by filtration and dried in vacuo. Na-pyrazolone complex 13 (147 mg, 0.825 mmol, 91%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from a MeOH solution of complex 14. 1H-NMR (400 MHz, CD3OD): δ (ppm) = 7.46 (s, 1H), 4.17 (q, J = 7.1 Hz, 2H), 3.35 (s, 1H), 1.29 (t, J = 7.1 Hz, 3H). 13C{1H}-NMR (101 MHz, CD3OD): δ (ppm) = 167.7, 167.4, 142.4, 93.5, 59.5, 15.0. IR (Diamond-ATR, neat) νmax (cm-1) = 3294, 1664, 1577, 1433, 1327, 1252, 1128, 917, 781, 656. HRMS (ES-ToF) m/z: [M + H + CH3CN]+ calc. for (C8H11N3O3Na)+: 220.0693, found: 220.0430. m.p.: >265 °C (MeOH) (decomp.). Anal. Calcd for C6H7N2NaO3 ∙ 1.2 NaOH ∙ 0.25 MeOH: C, 32.06; H, 3.96; N, 11.97. Found: C, 32.31; H, 4.06; N, 12.15. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11570 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11570 3.2 identifier=10.14469/HPC/11570 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR Data for Compound 14. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Sectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C6H8N2O3.Na/c1-2-11-6(10)4-3-7-8-5(4)9;/h3H,2H2,1H3,(H2,7,8,9);/q;+1/p-1 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=SFUFPRATNSKOHF-UHFFFAOYSA-M 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=[O-]C1=C(C(OCC)=O)C=NN1.[Na+] 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11570 3.3 item=relatedidentifier 3.3 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item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11574&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11574&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11574&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11574&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11574&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11574&file=8 4.3 item=relatedidentifier 4.3 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(4-(Ethoxycarbonyl)-1H-pyrazol-5-olate)sodium 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C6H8N2O3.C5H6NO2.CHNO.Na.H/c1-2-11-6(10)4-3-7-8-5(4)9;1-2-8-5(7)3-4-6;2-1-3;;/h3H,2H2,1H3,(H2,7,8,9);4H,2H2,1H3;3H;;/q;;;+1;/p-1 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=QTIYWBYLXAHEKK-UHFFFAOYSA-M 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11330 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11330&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11330&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11330&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11330&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11330&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11330&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11329 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11799 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6pw6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6pw6 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=1H and 13C primary NMR and crystal data for (4-(Ethoxycarbonyl)-1H-pyrazol-5-olate)sodium (14) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6pw6 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6PW6 4.2 identifier=10.5517/CCDC.CSD.CC2D6PW6 4.3 item=title 4.3 IFD.property.label=CCDC 2210978: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210978 4.3 alternateidentifier=2210978 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11330 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6pw6 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11330 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11329 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11410 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11410 2.2 identifier=10.14469/HPC/11410 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=70 2.3 IFD.property.label=Compound 70: Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)ytterbium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11410 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11506 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11437 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure, NMR and IR data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)ytterbium (70): Yb(OTf)3 (166 mg, 0.267 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (186 mg, 0.801 mmol, 3.00 equiv) in EtOH (4.0 mL) at 79 °C. Aqueous NaOH (2 M; 0.40 mL, 0.801 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 4 h, after which the mixture was cooled to room temperature, H2O (20 mL) was added, and the resultant precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Yb-pyrazolone complex 70 (211 mg, 0.227 mmol, 85%) was obtained as a white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 70. IR (Diamond-ATR, neat) νmax (cm-1) = 1647, 1598, 1555, 1531, 1500, 1433, 1256, 1232, 1171, 1120, 1085, 1036, 952, 785, 754, 632. m.p.: >140 °C (EtOH) (decomp.); 208 – 210 °C. Anal. Calcd for C36H33N6O9Yb ∙ H2O ∙ EtOH ∙ 1.3 Yb2O3: C, 31.84; H, 2.88; N, 5.86. Found: C, 31.69; H, 2.78; N, 5.46. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11506 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11506 3.2 identifier=10.14469/HPC/11506 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR Data for Compound 70. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/3C12H12N2O3.Yb/c3*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;/h3*3-8,15H,2H2,1H3;/q;;;+3/p-3 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=WIKTUSIXAIMFMK-UHFFFAOYSA-K 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=CCOC(C1=C(O2)N(C3=CC=CC=C3)N=C1)=O[Yb]452(OC6=C(C(OCC)=O5)C=NN6C7=CC=CC=C7)OC8=C(C(OCC)=O4)C=NN8C9=CC=CC=C9 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11506 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11506&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11506&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11506&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11506&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11506&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11506&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11506&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11506&file=8 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11410 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR Data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)ytterbium (70) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11506 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11437 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11437 3.2 identifier=10.14469/HPC/11437 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Primary crystal structure data for Compound 70. Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)ytterbium 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/3C12H12N2O3.2CH4O.Yb/c3*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;2*1-2;/h3*3-8,15H,2H2,1H3;2*2H,1H3;/q;;-1;;;+4/p-3 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=PZDCHTBQOWSQLF-UHFFFAOYSA-K 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11437 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11437&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11437&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11437&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11437&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11437&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11437&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11410 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qx8 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qx8 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qx8 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6QX8 4.2 identifier=10.5517/CCDC.CSD.CC2D6QX8 4.3 item=title 4.3 IFD.property.label=CCDC 2211010: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2211010 4.3 alternateidentifier=2211010 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11437 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qx8 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11437 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11410 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11403 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11403 2.2 identifier=10.14469/HPC/11403 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=57 2.3 IFD.property.label=Compound 57: Bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)nickel 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11403 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11508 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11425 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure and IR data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)nickel (57): NiCl2•6H2O (66.0 mg, 0.264 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (146 mg, 0.528 mmol, 2.00 equiv) in EtOH (3.5 mL) at 79 °C. After 24 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Ni-pyrazolone complex 57 (137 mg, 0.195 mmol, 74%) was obtained as a green-turquoise solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an ethanolic pyridine solution of complex 57. IR (Diamond-ATR, neat) νmax (cm-1) = 1636, 1566, 1528, 1511, 1444, 1336, 1221, 1191, 1031, 803, 778. m.p.: >300 °C (EtOH) (decomp.). Anal. Calcd for C28H¬NiN4O8: C, 55.20; H, 4.96; N, 9.20. Found: C, 55.12; H, 4.78; N, 8.71. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11508 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11508 3.2 identifier=10.14469/HPC/11508 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR data for Compound 57. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/2C14H16N2O4.2C2H6O.Ni/c2*1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;2*1-2-3;/h2*4-8,17H,3,9H2,1-2H3;2*3H,2H2,1H3;/q;;;;+2/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=ILIGNAPTNFKKQJ-UHFFFAOYSA-L 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=[H]O(CC)[Ni]12(OC3=C(C(OCC)=O2)C=NN3CC4=CC=C(OC)C=C4)(O([H])CC)O=C(OCC)C(C=N5)=C(O1)N5CC6=CC=C(OC)C=C6 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11508 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11508&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11508&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11508&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11508&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11508&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11508&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11508&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11403 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)nickel (57) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11508 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11425 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11425 3.2 identifier=10.14469/HPC/11425 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Primary crystal structure data for Compound 57. Bis(ethanol) bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)nickel 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C14H15N2O4.C14H14N2O4.2C5H4N.Ni.5H/c2*1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;2*1-2-4-6-5-3-1;;;;;;/h4-9,17H,3H2,1-2H3;4-6,8-9,17H,3H2,1-2H3;2*2-5H;;;;;;/q4*-1;+6;;;;;/p-2/b;10-9-;;;;;;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=SKJVBAISHANEBB-ZRZISLBFSA-L 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11425 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11425&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11425&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11425&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11403 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qp1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qp1 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qp1 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6QP1 4.2 identifier=10.5517/CCDC.CSD.CC2D6QP1 4.3 item=title 4.3 IFD.property.label=CCDC 2211003: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2211003 4.3 alternateidentifier=2211003 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11425 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qp1 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11425 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11403 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11746 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11746 2.2 identifier=10.14469/HPC/11746 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=71 2.3 IFD.property.label=Compound 71: Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)ytterbium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.2 item=subjects 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchi 2.3 IFD.representation.structure.inchi=InChI=1S/3C18H16N2O3.Yb/c3*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;/h3*2-11,22H,12H2,1H3;/q;;;+3/p-3 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchikey 2.3 IFD.representation.structure.inchikey=OXWIOPBQMOXTBQ-UHFFFAOYSA-K 2.3 item=subject 2.3 subjectscheme=SMILES 2.3 IFD.representation.structure.smiles=COC1=CC=C(C=C1)CN2N=CC(C(C3=CC=CC=C3)=O)=C2O[Yb](OC4=C(C(C5=CC=CC=C5)=O)C=NN4CC6=CC=C(OC)C=C6)OC7=C(C(C8=CC=CC=C8)=O)C=NN7CC9=CC=C(OC)C=C9 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11746 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11746&file=1 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11746&file=2 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11746&file=3 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11746&file=4 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)ytterbium (71): Yb(OTf)3 (111 mg, 0.178 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (165 mg, 0.535 mmol, 3.00 equiv) in EtOH (4.0 mL). Aqueous NaOH (2 M; 0.27 mL, 0.535 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 24 h, after which the mixture was cooled to room temperature, H2O (20 mL) was added, and the resultant precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Yb-pyrazolone complex 71 (133 mg, 0.121 mmol, 68%) was obtained as a white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 71. IR (Diamond-ATR, neat) νmax (cm-1) = 1597, 1571, 1508, 1499, 1482, 1437, 1396, 1243, 1172, 1036, 898, 804, 751, 702, 634. HRMS (ES-ToF) m/z: [M – Sol + H]+ calc. for (C54H46N6O9Yb)+: 1096.2709, found: 1096.2882. m.p.: >140 °C (EtOH) (decomp.); 215 – 217 °C. Anal. Calcd for C54H45N6O9Yb ∙ 1.5 EtOH ∙ 1.2 Yb2O3: C, 42.85; H, 3.41; N, 5.26. Found: C, 43.08; H, 3.14; N, 5.22. 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11746 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11407 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11407 2.2 identifier=10.14469/HPC/11407 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=62 2.3 IFD.property.label=Compound 62: tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)lanthanum 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11407 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11548 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11549 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11430 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure, NMR and IR data for Bis(aqua) tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)lanthanum (62): La(OTf)3 (129 mg, 0.220 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (153 mg, 0.659 mmol, 3.00 equiv) in EtOH (3.5 mL) at 79 °C. Aqueous NaOH (2 M; 0.33 mL, 0.659 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 20 h, after which the mixture was cooled to room temperature, the precipitate was collected by filtration and dried in vacuo. La-pyrazolone complex 62 (75 mg, 0.0901 mmol, 41%) was obtained as a yellow-white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 62. 1H-NMR (400 MHz, CD3OD): δ (ppm) = 7.96 (s, 1H), 7.70 – 7.63 (m, 2H), 7.40 (t, J = 7.8 Hz, 2H), 7.31 (t, J = 7.4 Hz, 1H), 4.29 (q, J = 7.1 Hz, 2H), 1.31 (t, J = 7.1 Hz, 3H). 13C{1H}-NMR (126 MHz, CD3OD): δ (ppm) = 168.5, 163.2, 140.0, 138.2, 130.0, 128.0, 123.3, 123.0, 120.5, 96.7, 62.2, 14.7. IR (Diamond-ATR, neat) νmax (cm-1) = 1669, 1635, 1600, 1551, 1498, 1420, 1383, 1256, 1230, 1170, 1035, 764, 631. m.p.: 214 – 216 °C (EtOH). Anal. Calcd for C36H33LaN6O9 ∙ 3 EtOH ∙ 4 La2O3: C, 22.50; H, 2.29; N, 3.75. Found: C, 22.50; H, 1.95; N, 3.45. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11548 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11548 3.2 identifier=10.14469/HPC/11548 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR data for Compound 62. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/3C12H12N2O3.La.2H2O/c3*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;;;/h3*3-8,15H,2H2,1H3;;2*1H2/q;;;+3;;/p-3 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=BUXNFNSTODCTAL-UHFFFAOYSA-K 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11548 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11548&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11548&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11548&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11407 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR Data for Bis(aqua) tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)lanthanum (62) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11548 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Bis(aqua) tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)lanthanum 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C12H12N2O3.C5H5NO3.C5H3.C3H7O.C2H4O.2C2H2.C2.CHN.CN.2CO.CH3.2CH.La.N.H2O.6H/c1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;1-2-9-5(8)3-4(6)7;1-3-5-4-2;1-2-3-4;1-2-3;7*1-2;;;;;;;;;;;;/h3-8,15H,2H2,1H3;1,7-8H,2H2;3-5H;2,4H,3H2,1H3;2H,1H3;2*1-2H;;1H;;;;1H3;2*1H;;;1H2;;;;;;/q-1;;;;;;;;;;2*-1;;;;+6;;;;;;;;/p-3 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=HEPYARJQPMWINB-UHFFFAOYSA-K 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11430 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11430&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11430&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11430&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11430&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11430&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11430&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11430&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11407 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qt5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qt5 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qt5 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6QT5 4.2 identifier=10.5517/CCDC.CSD.CC2D6QT5 4.3 item=title 4.3 IFD.property.label=CCDC 2211007: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2211007 4.3 alternateidentifier=2211007 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11430 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qt5 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11430 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11407 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11358 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11358 2.2 identifier=10.14469/HPC/11358 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=24 2.3 IFD.property.label=Compound 24: Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)scandium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11358 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11601 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11602 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11359 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure, NMR and IR data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)scandium (24): Sc(OTf)3 (124 mg, 0.253 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (176 mg, 0.758 mmol, 3.00 equiv) in EtOH (3.0 mL) at 79 °C. The mixture was heated at reflux for 16 h, cooled to room temperature and H2O (10 mL) was added. The precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Sc-pyrazolone complex 24 (99.0 mg, 0.134 mmol, 53%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 24. 1H-NMR (400 MHz, CDCl3): δ (ppm) = 7.88 (d, J = 8.0 Hz, 2H), 7.75 (s, 1H), 7.34 (t, J = 7.8 Hz, 2H), 7.19 (t, J = 7.4 Hz, 1H), 4.33 (q, J = 7.1 Hz, 2H), 1.35 (t, J = 7.1 Hz, 3H). 13C{1H}-NMR (101 MHz, CDCl3): δ (ppm) = 170.5, 163.5, 139.1, 138.8, 128.9, 125.9, 120.7, 95.1, 62.8, 14.3. IR (Diamond-ATR, neat) νmax (cm-1) = 2921, 1662, 1621, 1588, 1534, 1498, 1490, 1457, 1434, 1381, 1327, 1250, 1118, 1083, 955, 757. HRMS (ES-ToF) m/z: [M + H]+ calc. for (C36H34N6O9Sc)+: 739.1941, found: 739.1961. m.p.: 170 – 174 °C (EtOH). Anal. Calcd for C36H33N6O9Sc ∙ Et2O: C, 59.11; H, 5.33; N, 10.34. Found: C, 59.83; H, 5.21; N, 10.05. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11601 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11601 3.2 identifier=10.14469/HPC/11601 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 24. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11601 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11358 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11603 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11604 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11605 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11606 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11607 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary NMR Data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)scandium (24) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11603 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11603 4.2 identifier=10.14469/HPC/11603 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)scandium (24), 1H 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/3C12H12N2O3.H2O.Sc/c3*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;;/h3*3-8,15H,2H2,1H3;1H2;/q;;;;+3/p-3 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=QISDDLSNMZDAKJ-UHFFFAOYSA-K 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=1D 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=[OH2][Sc]123(OC4=C(C(OCC)=O1)C=NN4C5=CC=CC=C5)(OC6=C(C(OCC)=O2)C=NN6C7=CC=CC=C7)O=C(OCC)C8=C(O3)N(C9=CC=CC=C9)N=C8 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11603 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11603&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11603&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 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3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11602&file=10 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11358 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR Data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)scandium (24) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11602 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11359 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11359 3.2 identifier=10.14469/HPC/11359 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Crystal data for Compound 24. Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)scandium 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C8H8N2O3.C6H3NO.C5H6NO.C4H3O3.C4H4.2C2H2.CHN2.CH3.2CH.C.H2O.O.Sc.2H/c1-3-10-7(11)6(5-9-10)8(12)13-4-2;1-3-4-6(2)7-5-8;1-2-7-5-3-4-6;1-7-4(6)2-3-5;1-3-4-2;2*1-2;1-3-2;;;;;;;;;/h1,5,11H,4H2,2H3;3-4,8H;4H,2H2,1H3;6H,1H2;1-4H;2*1-2H;1H;1H3;2*1H;;1H2;;;;/q-1;;;-1;;;;;;;;;;;+5;;/p-3/b;4-3-;;;4-3-;;;;;;;;;;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=NVRFNPUNLOFCRB-BKRJHKGUSA-K 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11359 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11359&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11359&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11359&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11359&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11359&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11359&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11359&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11359&file=8 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11359&file=9 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11358 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6rds 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6rds 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary crystal data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)scandium (24) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6rds 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6RDS 4.2 identifier=10.5517/CCDC.CSD.CC2D6RDS 4.3 item=title 4.3 IFD.property.label=CCDC 2211025: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2211025 4.3 alternateidentifier=2211025 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11359 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6rds 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11359 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11358 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11396 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11396 2.2 identifier=10.14469/HPC/11396 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=42 2.3 IFD.property.label=Compound 42: bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)manganese 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11396 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11510 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11417 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure, NMR and IR data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)manganese (42): Mn(OAc)2 (67.0 mg, 0.388 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (180 mg, 0.775 mmol, 2.00 equiv) in EtOH (6.5 mL) at 79 °C. The mixture was heated at reflux for 4 h, cooled to room temperature, Et2O was added (15 mL), and the precipitate was collected by filtration and dried in vacuo. Mn-pyrazolone complex 42 (140 mg, 0.230 mmol, 59%) was obtained as a white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 42. IR (Diamond-ATR, neat) νmax (cm-1) = 1626, 1597, 1559, 1525, 1498, 1457, 1428, 1381, 1374, 1324, 1312, 1247, 1232, 1120, 1083, 952, 852, 780, 751, 687. m.p.: >230 °C (EtOH), (decomp.). Anal. Calcd for C24H22MnN4O6: C, 55.71; H, 4.29; N, 10.83. Found: C, 55.38; H, 4.29; N, 10.88. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11510 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11510 3.2 identifier=10.14469/HPC/11510 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR Data for Compound 42. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/2C12H12N2O3.2C2H6O.Mn/c2*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;2*1-2-3;/h2*3-8,15H,2H2,1H3;2*3H,2H2,1H3;/q;;;;+2/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=IKKKGPUIXXYGGF-UHFFFAOYSA-L 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=[H]O(CC)[Mn]12(OC3=C(C(OCC)=O1)C=NN3C4=CC=CC=C4)(OC5=C(C(OCC)=O2)C=NN5C6=CC=CC=C6)O([H])CC 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11510 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11510&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11510&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11510&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11510&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11510&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11510&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11510&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11396 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR Data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)manganese (42) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11510 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11417 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11417 3.2 identifier=10.14469/HPC/11417 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Primary crystal structure data for Compound 42. Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)manganese (42) 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C10H8N2O3.C5H6O.C3H2.C2H6O.C2.CO.CH3.2CH2.4CH.Mn.2N.2O.H2.6H/c13-9-8(10(14)15)6-11-12(9)7-4-2-1-3-5-7;1-3-5-6-4-2;1-3-2;1-2-3;2*1-2;;;;;;;;;;;;;;;;;;;/h1-6,13H,(H,14,15);1H,4H2,2H3;1,3H;3H,2H2,1H3;;;1H3;2*1H2;4*1H;;;;;;1H;;;;;;/q;;;;;-1;;;;;;;;+3;;;;;;;;;;;/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=BUGZQYRTQJRHEB-UHFFFAOYSA-L 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11417 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11417&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11417&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11417&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11417&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11417&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11417&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11417&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11417&file=8 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11396 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qbp 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qbp 3.0exception=java.net.MalformedURLException: no protocol: 10.5517/ccdc.csd.cc2d6qbp 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11417 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11396 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11408 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11408 2.2 identifier=10.14469/HPC/11408 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=65 2.3 IFD.property.label=Compound 65: Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)dysprosium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11408 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11495 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11435 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure, IRl data for Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)dysprosium (65): DyCl3•6H2O (95.0 mg, 0.252 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (209 mg, 0.757 mmol, 3.00 equiv) in EtOH (4.5 mL) at 79 °C. Aqueous NaOH (2 M; 0.38 mL, 0.757 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 20 h. H2O was added (20 mL), the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Dy-pyrazolone complex 65 (165 mg, 0.128 mmol, 51%) was obtained as a yellow-white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 65. Repeating the reaction with Dy(OTf)3 (200 mg, 0.328 mmol, 1.00 equiv), pyrazolone 8 (272 mg, 0.984 mmol, 3.00 equiv) and aqueous NaOH (2M, 0.49 mL, 0.984 mmol, 3.00 equiv) according to the above procedure resulted in an improved yield of Dy-pyrazolone complex 65 (285 mg, 0.222 mmol, 68%). IR (Diamond-ATR, neat) νmax (cm-1) = 1616, 1510, 1430, 1318, 1243, 1215, 1175, 1090, 1027, 782. HRMS (ESI) m/z: [M – L + H]+ calc. for (C42H46DyN6O12)+: 990.2460, found: 990.2491. m.p.: 170 – 173°C (EtOH). Anal. Calcd for C56H60DyN8NaO16 ∙ H2O ∙ 2 EtOH: C, 51.59; H, 5.34; N, 8.02. Found: C, 51.84; H, 4.70; N, 7.81. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11495 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11495 3.2 identifier=10.14469/HPC/11495 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR Data for Compound 65. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/4C14H16N2O4.Dy.Na/c4*1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;;/h4*4-8,17H,3,9H2,1-2H3;;/q;;;;+3;+1/p-4 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=XGOXETZJMNRHHH-UHFFFAOYSA-J 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=COC(C=C1)=CC=C1CN2N=CC(C(OCC)=O3)=C2O[Dy-]3456(O=C(OCC)C(C=N7)=C(O5)N7CC8=CC=C(OC)C=C8)(O=C(OCC)C(C=N9)=C(O6)N9CC%10=CC=C(OC)C=C%10)O=C(OCC)C(C=N%11)=C(O4)N%11CC%12=CC=C(OC)C=C%12.[Na+] 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11495 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11495&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11495&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11495&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11495&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11495&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11495&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11495&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11408 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR data for Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)dysprosium (65) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11495 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11435 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11435 3.2 identifier=10.14469/HPC/11435 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Primary crystal structure data for Compound 65. Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)dysprosium 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C13H10O2.C2NO.C2HN.C2HO3.CH4.2CH3.CH2.Dy.Na.H/c1-4-5-6-7-8-13(15-14-3)12-10-9-11(12)2;1-3-2-4;1-2-3;1-4-5-2-3;;;;;;;/h4,6-7,9-12H,3H3;;2H;1H;1H4;2*1H3;1H2;;;/q;;2*-1;;;;;2*+1;/b7-6-;;;;;;;;;;/t11-,12+;;;;;;;;;;/m0........../s1 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=SWBAQXTYPKVTEO-QNNMTUSMSA-N 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11435 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11435&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11435&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11435&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11435&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11435&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11435&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11408 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qv6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qv6 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qv6 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6QV6 4.2 identifier=10.5517/CCDC.CSD.CC2D6QV6 4.3 item=title 4.3 IFD.property.label=CCDC 2211008: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2211008 4.3 alternateidentifier=2211008 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11435 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qv6 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11435 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11408 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11331 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11331 2.2 identifier=10.14469/HPC/11331 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=15 2.3 IFD.property.label=Compound 15: bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11331 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11512 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11647 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11333 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal, IR and NMR data for Bis(ethanol) bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium (15): MgCl2 (43.0 mg,0.449 mmol, 1.00 equiv) in EtOH and H2O (1 : 1; 2.0 mL) was added with stirring to pyrazolone 8 (248 mg,0.987 mmol, 2.00 equiv) in EtOH (3.0 mL) at 79 °C. Aqueous NaOH (2 M; 0.45 mL, 0.987 mmol, 2.00 equiv) was added with stirring and the mixture was heated at reflux for 14 h, cooled to room temperature and the precipitate was collected by filtration and dried in vacuo. Mg-pyrazolone complex 15 (225 mg, 0.337 mmol, 75%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of 15. 1H-NMR (400 MHz, OC(CD3)2): δ (ppm) = 7.39 (s, 1H), 7.16 (s, 2H), 6.71 (d, J = 8.1 Hz, 2H), 4.86 (s, 2H), 4.02 (s, 2H), 3.72 (s, 3H), 3.14 (s, 2H), 1.06 (s, 3H). 13C{1H}-NMR (101 MHz, OC(CD3)2): δ (ppm) = 170.1, 159.7, 138.4, 131.6, 130.0, 114.3, 93.3, 61.1, 55.4, 48.7, 14.5. IR (Diamond-ATR, neat) νmax (cm-1) = 1610, 1583, 1567, 1539, 1512, 1441, 1325, 1254, 1234, 1176, 1023, 839, 813. m.p.: 178 – 182 °C (EtOH); >230 °C (decomp.). Anal. Calcd for C28H30MgN4O8 ∙ 3 H2O: C, 53.47; H, 5.77; N, 8.91. Found: C, 53.40; H, 5.73; N, 8.39. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11512 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11512 3.2 identifier=10.14469/HPC/11512 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 15. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11512 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11331 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11514 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11513 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary NMR data for Bis(ethanol) bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium (15) 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IFD.representation.structure.inchi=InChI=1S/2C14H16N2O4.2C2H6O.Mg/c2*1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;2*1-2-3;/h2*4-8,17H,3,9H2,1-2H3;2*3H,2H2,1H3;/q;;;;+2/p-2 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=UAUYGAYKJHGVFM-UHFFFAOYSA-L 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=1D 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=13C 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=[H]O(CC)[Mg]12(OC3=C(C(OCC)=O1)C=NN3CC4=CC=C(OC)C=C4)(OC5=C(C(OCC)=O2)C=NN5CC6=CC=C(OC)C=C6)O([H])CC 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11514 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11514&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11514&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11514&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11514&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 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P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 5.3 item=description 5.3 descriptiontype=Abstract 5.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. 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P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 5.3 item=description 5.3 descriptiontype=Abstract 5.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 5.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6px7 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11332 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6px7 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6PX7 4.2 identifier=10.5517/CCDC.CSD.CC2D6PX7 4.3 item=title 4.3 IFD.property.label=CCDC 2210979: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210979 4.3 alternateidentifier=2210979 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11332 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6px7 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11333 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11331 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11298 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11298 2.2 identifier=10.14469/HPC/11298 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=11 2.3 IFD.property.label=Compound 11: (4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)sodium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11298 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11562 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11561 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11327 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal, IR and NMR data for (4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)sodium (11): NaOMe (0.5 M in MeOH; 1.62 mL,0.811 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (224 mg, 0.811 mmol, 1.00 equiv) in MeOH (60 mL) at 65 °C. After heating at reflux for 18 h, the mixture was cooled to room temperature and co-evaporated to dryness with Et2O (4 x 15 mL). The precipitate was suspended in Et2O, collected by filtration and dried in vacuo. Na-pyrazolone complex 11 (209 mg, 0.701 mmol, 86%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from a MeOH solution. 1H-NMR (400 MHz, CD3OD): δ (ppm) = 7.48 (s, 1H), 7.13 (d, J = 8.5 Hz, 2H), 6.86 – 6.77 (m, 2H), 4.91 (s, 2H), 4.18 (q, J = 7.1 Hz, 2H), 3.74 (s, 3H), 1.30 (t, J = 7.1 Hz, 3H). 13C{1H}-NMR (101 MHz, CD3OD): δ (ppm) = 167.6, 165.2, 160.2, 141.1, 132.2, 129.6, 114.7, 93.8, 59.5, 55.6, 48.1, 15.0. IR (Diamond-ATR, neat) νmax (cm-1) = 1663, 1653, 1647, 1559, 1508, 1411, 1320, 1243, 1211, 1171, 1094, 1030, 990, 786. HRMS (ES-ToF) m/z: [M + H + CH3CN]+ calc. for (C16H19N3O4Na)+: 340.1268, found: 340.1283. m.p.: 134 – 136 °C (MeOH). Anal. Calcd for C14H15N2NaO4∙H2O: C, 53.16; H, 5.42; N, 8.86. Found: C, 52.72; H, 5.03; N, 8.78. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11562 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11562 3.2 identifier=10.14469/HPC/11562 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 11. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11562 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11298 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11565 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11567 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11566 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11563 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11564 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary NMR data for (4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)sodium (11) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11565 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11565 4.2 identifier=10.14469/HPC/11565 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for (4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)sodium (11), 1H, 13C, HMBC 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/C14H16N2O4.Na/c1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;/h4-8,17H,3,9H2,1-2H3;/q;+1/p-1 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=SJXKZDLWVHUAHL-UHFFFAOYSA-M 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=HMBC 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus1 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus2 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl2=13C 4.3 item=subject 4.3 subjectscheme=NMR_Solvent 4.3 IFD.property.dataobject.fairspec.nmr.expt_solvent=CD3OD 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=COC(C=C1)=CC=C1CN2N=CC3=C2O[Na]O=C3OCC 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11565 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11565&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11565&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11565&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11565&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11565&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11565&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11565&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11565&file=8 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11562 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Primary NMR data for sample 11. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11565 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11567 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11567 4.2 identifier=10.14469/HPC/11567 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR data for (4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)sodium (11), 1H, 13C, HSQC 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/C14H16N2O4.Na/c1-3-20-14(18)12-8-15-16(13(12)17)9-10-4-6-11(19-2)7-5-10;/h4-8,17H,3,9H2,1-2H3;/q;+1/p-1 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=SJXKZDLWVHUAHL-UHFFFAOYSA-M 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=HSQC 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus1 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus2 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl2=13C 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=COC(C=C1)=CC=C1CN2N=CC3=C2O[Na]O=C3OCC 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11567 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11567&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 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schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure, NMR and IR data for Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)scandium ethanol dimer (25): Sc(OTf)3 (84.0 mg, 0.171 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (158 mg, 0.512 mmol, 3.00 equiv) in EtOH (3.5 mL). Et3N (52.0 mg, 0.07 mL, 0.512 mmol, 3.00 equiv) was added and the mixture was heated at reflux for 3 h, cooled to room temperature and the precipitate was collected by filtration and dried in vacuo. Sc-pyrazolone complex 25 (132 mg, 0.09 mmol, 55%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 25. 1H-NMR (400 MHz, CDCl3): δ (ppm) = 7.76 (d, J = 7.7 Hz, 3H), 7.71 (s, 1H), 7.57 – 7.51 (m, 1H), 7.43 (t, J = 7.6 Hz, 2H), 7.17 (d, J = 8.2 Hz, 2H), 6.63 – 6.56 (m, 2H), 4.98 (s, 2H), 3.72 (d, J = 7.2 Hz, 2H), 3.65 (s, 3H), 1.23 (t, J = 7.0 Hz, 3H). 13C{1H}-NMR (101 MHz, CDCl3): δ (ppm) = 187.6, 164.1, 159.1, 141.0, 137.0, 132.6, 129.7, 129.5, 129.0, 128.7, 114.0, 106.8, 58.6, 55.3, 48.7, 18.6. IR (Diamond-ATR, neat) νmax (cm-1) = 1611, 1592, 11570, 1510, 1472, 1446, 1394, 1312, 1302, 1243, 1176, 1047, 1023, 900, 807, 795, 764, 752, 705. HRMS (ES-ToF) m/z: [M + H]+ calc. for (C54H46N6O9Sc)+: 967.2880, found: 967. 2892. m.p.: 174 – 176 °C (EtOH). Anal. Calcd for C76H70N8O14Sc2: C, 64.77; H, 5.01; N, 7.95. Found: C, 63.96; H, 4.91; N, 7.90. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11609 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11609 3.2 identifier=10.14469/HPC/11609 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 25. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11609 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11360 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11649 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11648 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11646 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11651 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 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Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)scandium ethanol dimer (25), 1H, COSY 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/4C18H16N2O3.2C2H5O.2Sc/c4*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;2*1-2-3;;/h4*2-11,22H,12H2,1H3;2*2H2,1H3;;/q;;;;;;2*+2/p-4 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=BGSWXYXFMGAYJB-UHFFFAOYSA-J 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=COSY 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 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Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)scandium ethanol dimer (25), 1H 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/4C18H16N2O3.2C2H5O.2Sc/c4*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;2*1-2-3;;/h4*2-11,22H,12H2,1H3;2*2H2,1H3;;/q;;;;;;2*+2/p-4 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=BGSWXYXFMGAYJB-UHFFFAOYSA-J 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=1D 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 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Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)scandium ethanol dimer 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C18H15N2O3.C17H13N2O3.C2H4.C2H2.CH2.O.Sc.6H/c1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;20-14-8-6-12(7-9-14)11-19-17(22)15(10-18-19)16(21)13-4-2-1-3-5-13;2*1-2;;;;;;;;;/h2-12,22H,1H3;1-10,22H,11H2;1H,2H3;1H2;1H2;;;;;;;;/q2*-1;;;;;+4;;;;;;/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=ANKNSKQQZVDHSC-UHFFFAOYSA-L 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11361 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11361&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11361&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11361&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11361&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11361&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11360 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6rft 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6rft 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary crystal data for Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)scandium ethanol dimer (25) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6rft 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6RFT 4.2 identifier=10.5517/CCDC.CSD.CC2D6RFT 4.3 item=title 4.3 IFD.property.label=CCDC 2211026: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2211026 4.3 alternateidentifier=2211026 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11361 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6rft 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11361 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11360 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11397 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11397 2.2 identifier=10.14469/HPC/11397 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=46 2.3 IFD.property.label=Compound 46: Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)iron 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11397 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11494 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11418 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure and IR data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)iron (46): FeCl3•6H2O (79.0 mg, 0.293 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (204 mg, 0.878 mmol, 3.00 equiv) and NaOAc (72.0 mg, 0.878 mmol, 3.00 equiv) in EtOH (6.0 mL) at 79 °C. The mixture was heated at reflux for 17 h, after which H2O was added (20 mL), the mixture was cooled to room temperature, and the precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Fe-pyrazolone complex 46 (182 mg, 0.243 mmol, 83%) was obtained as a purple-red solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 46. IR (Diamond-ATR, neat) νmax (cm-1) = 1606, 1593, 1580, 1527, 1498, 1471, 1457, 1429, 1387, 1357, 1323, 1256, 1116, 1083, 1002, 951, 779, 753, 687, 632. m.p.: 158 – 160 °C (EtOH). Anal. Calcd for C36H33FeN6O9: C, 57.69; H, 4.44; N, 11.21. Found: C, 57.74; H, 4.45; N, 10.44. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11494 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11494 3.2 identifier=10.14469/HPC/11494 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR data for Compound 46 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/3C12H12N2O3.Fe/c3*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;/h3*3-8,15H,2H2,1H3;/q;;;+3/p-3 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=UQNXTYSOTKBKBU-UHFFFAOYSA-K 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=CCOC(C(C=N1)=C(O2)N1C3=CC=CC=C3)=O[Fe]245(OC6=C(C(OCC)=O5)C=NN6C7=CC=CC=C7)O=C(OCC)C(C=N8)=C(O4)N8C9=CC=CC=C9 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11494 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11494&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11494&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11494&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11494&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11494&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11494&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11494&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11494&file=8 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11397 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR Spectrum for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)iron (46) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11494 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11418 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11418 3.2 identifier=10.14469/HPC/11418 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Primary crystal structure data for Compound 46. Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)iron 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C8H5N2O3.C6H4N2.C5H2.C4H3N2O3.C2H3.3C2H2.2CO.CH4.2CH2.2CH.Fe.O.9H/c1-3-5(2)10-7(11)6(4-9-10)8(12)13;1-3-5-6-8-7-4-2;1-3-5-4-2;7-3-2(4(8)9)1-5-6-3;6*1-2;;;;;;;;;;;;;;;;/h2-4,11H,(H,12,13);1,3-5H;3,5H;1H,(H,6,7)(H,8,9);1H,2H2;3*1-2H;;;1H4;2*1H2;2*1H;;;;;;;;;;;/q;;;;;;;;2*-1;;;;;;+6;;;;;;;;;;/p-4/b5-3+;7-4-;;;;;;;;;;;;;;;;;;;;;;;; 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=DBEBVXUQGZNDNX-ZAUQLLOHSA-J 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11418 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11418&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11418&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11418&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11418&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11418&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11418&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qcq 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qcq 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11397 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary crystal structure data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)iron (46) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qcq 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6QCQ 4.2 identifier=10.5517/CCDC.CSD.CC2D6QCQ 4.3 item=title 4.3 IFD.property.label=CCDC 2210993: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210993 4.3 alternateidentifier=2210993 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11418 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qcq 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11418 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11397 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11409 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11409 2.2 identifier=10.14469/HPC/11409 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=66 2.3 IFD.property.label=Compound 66: Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)dysprosium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11409 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11493 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11436 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure, NMR and IR data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)dysprosium (66): DyCl3•6H2O (101 mg, 0.267 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (186 mg, 0.801 mmol, 3.00 equiv) in EtOH (4.5 mL) at 79 °C. Aqueous NaOH (2 M; 0.16 mL, 0.801 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 20 h. H2O was added (20 mL), the mixture was cooled to room temperature, the precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Dy-pyrazolone complex 66 (115 mg, 0.134 mmol, 50%) was obtained as an off-white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 66. Repeating the reaction with Dy(OTf)3 (195 mg, 0.320 mmol, 1.00 equiv), pyrazolone 6 (223 mg, 0.960 mmol, 3.00 equiv) and aqueous NaOH (2M, 0.48 mL, 0.960 mmol, 3.00 equiv) according to the above procedure resulted in an improved yield of Dy-pyrazolone complex 66 (237 mg, 0.277 mmol, 87%). IR (Diamond-ATR, neat) νmax (cm-1) = 1636, 1596, 1552, 1528, 1497, 1429, 1359, 1333, 1237, 1211, 1118, 1082, 1060, 951, 782, 747. m.p.: 148 – 150 °C (EtOH); >250 °C (decomp.). Anal. Calcd for C36H39N6O12Dy: C, 47.50; H, 4.32; N, 9.23. Found: C, 47.23; H, 4.28; N, 7.80. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11493 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11493 3.2 identifier=10.14469/HPC/11493 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR data for Compound 66 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/3C12H12N2O3.Dy/c3*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;/h3*3-8,15H,2H2,1H3;/q;;;+3/p-3 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=UMVRXQPDNWJTDI-UHFFFAOYSA-K 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=CCOC(C1=C(O2)N(C3=CC=CC=C3)N=C1)=O[Dy]452(OC6=C(C(OCC)=O5)C=NN6C7=CC=CC=C7)OC8=C(C(OCC)=O4)C=NN8C9=CC=CC=C9 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11493 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11493&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11493&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11493&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11493&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11493&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11493&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11409 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR Spectrum for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)dysprosium (66) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11493 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11436 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11436 3.2 identifier=10.14469/HPC/11436 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 item=title 3.3 IFD.property.label=Primary crystal structure data for Compound 66. Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)dysprosium 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C10H8N2O3.C8H7N2O3.C5H7NO3.C5H4.C3H4.C3H2.C2H2.CHN.4CH.C.Dy.2H2O.4H/c13-9-8(10(14)15)6-11-12(9)7-4-2-1-3-5-7;1-3-10-7(11)6(5-9-10)8(12)13-4-2;1-2-9-5(8)3-4(6)7;1-3-5-4-2;2*1-3-2;2*1-2;;;;;;;;;;;;/h1-6,13H,(H,14,15);5,11H,4H2,2H3;7-8H,2H2,1H3;1,3-5H;1,3H,2H2;1,3H;1-2H;1H;4*1H;;;2*1H2;;;;/q;;;;;;;;;;;;;+5;;;;;;/p-5 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=KHNUJCWXDKHLPH-UHFFFAOYSA-I 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11436 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11436&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11436&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11436&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11436&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11436&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11436&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11409 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qw7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qw7 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qw7 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6QW7 4.2 identifier=10.5517/CCDC.CSD.CC2D6QW7 4.3 item=title 4.3 IFD.property.label=CCDC 2211009: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2211009 4.3 alternateidentifier=2211009 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11436 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qw7 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11436 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11409 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11257 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11257 2.2 identifier=10.14469/HPC/11257 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=12 2.3 IFD.property.label=Compound 12: (4-(Ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)sodium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11257 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11555 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11554 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11328 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=1H and 13C primary NMR, IR and crystal data for (4-(Ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)sodium (12): NaOMe in MeOH (0.5 M; 1.71 mL, 0.853 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (198 mg, 0.853 mmol, 1.00 equiv) in MeOH (5.0 mL) at 65 °C. The mixture was heated at 65 °C for 18 h, after which the mixture was cooled to room temperature, the mixture was co-evaporated to dryness with Et2O (4 x 15 mL). The precipitate was suspended in Et2O, collected by filtration and dried in vacuo. Na-pyrazolone complex 12 (166 mg, 0.653 mmol, 77%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from a MeOH solution of complex 12. 1H-NMR (400 MHz, CD3OD): δ (ppm) = 7.80 (d, J = 8.0 Hz, 2H), 7.65 (s, 1H), 7.37 (t, J = 7.8 Hz, 2H), 7.16 (t, J = 7.4 Hz, 1H), 4.21 (q, J = 7.1 Hz, 2H), 1.32 (t, J = 7.1 Hz, 3H). 13C{1H}-NMR (101 MHz, CD3OD): δ (ppm) = 167.5, 165.6, 142.6, 141.3, 129.5, 125.7, 122.5, 94.3, 59.6, 15.0. IR (Diamond-ATR, neat) νmax (cm-1) = 1653, 1598, 1560, 1522, 1499, 1454, 1411, 1381, 1352, 1321, 1221, 1191, 1103, 1075, 939, 785, 755, 691. HRMS (ES-ToF) m/z: [M + H]+ calc. for (C12H12N2O3Na)+: 255.0740, found: 255.0754. Major peak found at m/z: [M + H + CH3CN]+ calc. for (C14H15N3O3Na)+: 296.1006, found: 296.1021. m.p.: >300 °C (MeOH) (decomp.). Anal. Calcd for C12H11N2O3Na∙H2O: C, 52.94; H, 4.81; N, 10.29. Found: C, 53.90; H, 4.28; N, 10.14. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11555 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11555 3.2 identifier=10.14469/HPC/11555 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 12. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11555 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11257 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11557 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11558 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11560 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11559 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11556 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary NMR Data for (4-(Ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)sodium (12) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11557 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11557 4.2 identifier=10.14469/HPC/11557 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for (4-(Ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)sodium (12), 13C 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/C12H12N2O3.Na/c1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;/h3-8,15H,2H2,1H3;/q;+1/p-1 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=AKKLILOXIQSUNT-UHFFFAOYSA-M 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=1D 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=13C 4.3 item=subject 4.3 subjectscheme=NMR_Solvent 4.3 IFD.property.dataobject.fairspec.nmr.expt_solvent=CD3OD 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=CCOC1=O[Na]OC2=C1C=NN2C3=CC=CC=C3 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasMetadata 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11557 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11557&file=1 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11557&file=2 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11557&file=3 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11557&file=4 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11557&file=5 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11557&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11557&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11557&file=8 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11555 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Primary NMR Data for Sample 12. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11557 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11558 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11558 4.2 identifier=10.14469/HPC/11558 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for 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relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11257 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary crystal data for (4-(Ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)sodium (12) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11328 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11257 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11362 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11362 2.2 identifier=10.14469/HPC/11362 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=28 2.3 IFD.property.label=Compound 28: Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)yttrium 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11362 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11594 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11593 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11363 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure, NMR and IR data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)yttrium (28): YCl3•6H2O (88.0 mg, 0.291 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (203 mg, 0.874 mmol, 3.00 equiv) in EtOH (4.0 mL) at 79 °C. Aqueous NaOH (2 M; 0.44 mL, 0.874 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 18 h, cooled to room temperature and the precipitate was collected by filtration and dried in vacuo. Y-pyrazolone complex 28 (131 mg, 0.167 mmol, 58%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 28. 1H-NMR (400 MHz, (CD3)2CO): δ (ppm) = 8.12 – 8.05 (m, 2H), 7.59 (s, 1H), 7.25 (t, J = 7.9 Hz, 2H), 7.12 – 7.04 (m, 1H), 4.24 (q, J = 7.1 Hz, 2H), 3.83 (s, 1H), 1.24 (t, J = 7.1 Hz, 3H). 13C{1H}-NMR (101 MHz, (CD3)2CO): δ (ppm) = 169.2, 165.7, 141.0, 139.4, 129.2, 125.0, 120.2, 94.4, 61.1, 14.9. IR (Diamond-ATR, neat) νmax (cm-1) = 1641, 1597, 1554, 1528, 1498, 1457, 1429, 1359, 1334, 1237, 1211, 1118, 1083, 951, 784, 752. HRMS (ESI) m/z: [M + H]+ calc. for (C36H34N6O9Y)+: 783.1440, found: 783.1442. m.p.: 148 – 150 °C (EtOH); 175 – 177 °C (EtOH); >200 °C (decomp.). Anal. Calcd for C40H45N6O11Y: C, 54.92; H, 5.19; N, 9.61. Found: C, 53.23; H, 4.93; N, 9.30. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11594 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11594 3.2 identifier=10.14469/HPC/11594 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 28. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11594 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11362 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11598 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11600 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11599 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 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identifiertype=DOI 4.2 value=10.14469/HPC/11600 4.2 identifier=10.14469/HPC/11600 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)yttrium (28), 1H, 13C, HSQC 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/3C12H12N2O3.2H2O.Y/c3*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;;;/h3*3-8,15H,2H2,1H3;2*1H2;/q;;;;;+3/p-3 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=RRXSKXZPUZQUFG-UHFFFAOYSA-K 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 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affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR Data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)yttrium (28), 13C 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/C8H11N.CH4.H3N.Y/c1-9(2)8-6-4-3-5-7-8;;;/h3-7H,1-2H3;1H4;1H3; 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=InChI=1S/3C12H12N2O3.2H2O.Y/c3*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;;;/h3*3-8,15H,2H2,1H3;2*1H2;/q;;;;;+3/p-3 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=DCQSIRSWRSZTSQ-UHFFFAOYSA-N 4.3 item=subject 4.3 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nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=IR Spectrum for Compound 28. 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.IR 3.3 IFD.property.dataobject.fairspec.ir.description=IR Spectrum 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/3C12H12N2O3.2H2O.Y/c3*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;;;/h3*3-8,15H,2H2,1H3;2*1H2;/q;;;;;+3/p-3 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=RRXSKXZPUZQUFG-UHFFFAOYSA-K 3.3 item=subject 3.3 subjectscheme=SMILES 3.3 IFD.representation.structure.smiles=[OH2][Y]123(O=C(OCC)C(C=N4)=C(O2)N4C5=CC=CC=C5)(O=C(OCC)C(C=N6)=C(O3)N6C7=CC=CC=C7)([OH2])O=C(OCC)C(C=N8)=C(O1)N8C9=CC=CC=C9 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11593 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11593&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 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relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11593&file=8 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11593&file=9 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11362 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=IR Data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)yttrium (28) 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11593 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11363 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 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Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)yttrium 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/3C12H12N2O3.2CH4O.Y/c3*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;2*1-2;/h3*3-8,15H,2H2,1H3;2*2H,1H3;/q;;-1;;;+4/p-3 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=PFMGGWPOFOOKTR-UHFFFAOYSA-K 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11363 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11363&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11363&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11363&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11363&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11363&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11363&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11363&file=7 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11363&file=8 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11363&file=9 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11363&file=10 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11362 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q2f 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6q2f 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary crystal data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)yttrium (28) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q2f 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6Q2F 4.2 identifier=10.5517/CCDC.CSD.CC2D6Q2F 4.3 item=title 4.3 IFD.property.label=CCDC 2210984: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210984 4.3 alternateidentifier=2210984 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11363 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6q2f 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11363 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11362 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11398 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/11398 2.2 identifier=10.14469/HPC/11398 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=49 2.3 IFD.property.label=Compound 49: ((4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zinc polymer 2.2 item=resourcetype 2.2 resourcetypegeneral=Collection 2.2 value=Results 2.2 resourcetype=Results 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11398 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11656 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11655 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=HasPart 2.3 relatedidentifier=10.14469/hpc/11419 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Crystal structure and NMR and IR Data for ((4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zinc polymer (49): Zn(OAc)2•(75.0 mg, 0.344 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (190 mg, 0.688 mmol, 2.00 equiv) in (10 mL) at 79 °C. After 14 h at reflux, the mixture was cooled to room temperature and placed in an ice-bath. The resultant precipitate was collected by filtration, washed with Et2O (5.0 mL) and dried in vacuo. Zn-pyrazolone complex 49 (191 mg, 0.310 mmol, 90%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 49. 1H-NMR (400 MHz, OS(CD3)2): δ (ppm) = 7.33 (s, 1H), 7.10 (d, J = 8.1 Hz, 2H), 6.76 (d, J = 8.1 Hz, 2H), 4.84 (s, 2H), 4.02 (q, J = 7.1 Hz, 2H), 3.68 (s, 3H), 1.11 (t, J = 7.1 Hz, 3H). 13C{1H}-NMR (101 MHz, OS(CD3)2): δ (ppm) = 167.5, 164.6, 158.2, 137.2, 130.8, 128.6, 113.5, 90.5, 59.0, 55.0, 46.9, 14.4. IR (Diamond-ATR, neat) νmax (cm-1) = 1640, 1561, 1526, 1511, 1435, 1359, 1332, 1284, 1238, 1219, 1187, 1172, 1111, 1029, 1003, 869, 801, 779. HRMS (ES-ToF) m/z: [M + H]+ calc. for (C28H31N4O8Zn)+: 615.1428, found: 615.1422. m.p.: 226 – 228 °C (EtOH). Anal. Calcd for C28H30ZnN4O8: C, 54.60; H, 4.91; N, 9.10. Found: C, 54.69; H, 4.91; N, 8.85. 3.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11656 3.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 3.2 item=identifier 3.2 identifiertype=DOI 3.2 value=10.14469/HPC/11656 3.2 identifier=10.14469/HPC/11656 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 item=title 3.3 IFD.property.label=NMR Data for Compound 49. 3.2 item=resourcetype 3.2 resourcetypegeneral=Collection 3.2 value=Results 3.2 resourcetype=Results 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11656 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11398 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11659 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11660 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11661 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11662 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=HasPart 3.3 relatedidentifier=10.14469/hpc/11663 3.3 rightsidentifier=cc0-1.0 3.3 rightsidentifierscheme=SPDX 3.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 3.3 schemeuri=https://spdx.org/licenses/ 3.3 item=description 3.3 descriptiontype=Other 3.3 IFD.property.description=Primary NMR Data for ((4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zinc polymer (49) 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11659 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.14469/HPC/11659 4.2 identifier=10.14469/HPC/11659 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 item=title 4.3 IFD.property.label=NMR data for ((4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zinc polymer (49), 1H 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 subjectscheme=NMR_expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=1D 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=[N][Zn]1(OC2=C(C(OCC)=O1)C=N([Zn])N2CC3=CC=C(OC)C=C3)([O])([O])[N] 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 contributortype=Researcher 4.4 nametype=Personal 4.4 nameidentifierscheme=ORCID 4.4 schemeuri=https://orcid.org 4.4 affiliationidentifier=https://ror.org/041kmwe10 4.4 affiliationidentifierscheme=ROR 4.4 schemeuri=https://ror.org/ 4.3 datetype=Issued 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 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relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11659&file=6 4.3 item=relatedidentifier 4.3 relatedidentifiertype=URL 4.3 relationtype=HasPart 4.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11659&file=7 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsPartOf 4.3 relatedidentifier=10.14469/hpc/11656 4.3 rightsidentifier=cc0-1.0 4.3 rightsidentifierscheme=SPDX 4.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 4.3 schemeuri=https://spdx.org/licenses/ 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Primary NMR data for Sample 49. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11659 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11660 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 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((4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zinc polymer (49), 1H, COSY 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Results 4.2 resourcetype=Results 4.2 item=subjects 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchi 4.3 IFD.representation.structure.inchi=Not supported by InChI 4.3 item=subject 4.3 schemeuri=http://www.inchi-trust.org/ 4.3 subjectscheme=inchikey 4.3 IFD.representation.structure.inchikey=Not supported by InChI 4.3 item=subject 4.3 subjectscheme=NMR_Expt 4.3 IFD.property.dataobject.fairspec.nmr.expt_name=COSY 4.3 item=subject 4.3 subjectscheme=NMR_Nucleus 4.3 IFD.property.dataobject.fairspec.nmr.expt_nucl1=1H 4.3 item=subject 4.3 subjectscheme=SMILES 4.3 IFD.representation.structure.smiles=[N][Zn]1(OC2=C(C(OCC)=O1)C=[N]([Zn])N2CC3=CC=C(OC)C=C3)([O])([O])[N] 4.3 contributortype=HostingInstitution 4.4 nametype=Organizational 4.3 contributortype=DataManager 4.4 nametype=Organizational 4.3 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3.4 schemeuri=https://ror.org/ 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11655 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11655&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11655&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11655&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11655&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 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((4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zinc polymer 3.2 item=resourcetype 3.2 resourcetypegeneral=Dataset 3.2 value=Results 3.2 resourcetype=Results 3.2 item=subjects 3.3 item=subject 3.3 subjectscheme=IFD.XRAY 3.3 IFD.property.dataobject.fairspec.xrd.description=Crystal structure 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchi 3.3 IFD.representation.structure.inchi=InChI=1S/C12H12N2O4.C2H2.CH4.CH3.Zn.H/c1-18-9-4-2-8(3-5-9)7-14-11(15)10(6-13-14)12(16)17;1-2;;;;/h2-6,15H,7H2,1H3,(H,16,17);1-2H;1H4;1H3;;/q;;;;+2;/p-2 3.3 item=subject 3.3 schemeuri=http://www.inchi-trust.org/ 3.3 subjectscheme=inchikey 3.3 IFD.representation.structure.inchikey=KZUMNRWGKHWOPO-UHFFFAOYSA-L 3.3 contributortype=HostingInstitution 3.4 nametype=Organizational 3.3 contributortype=DataManager 3.4 nametype=Organizational 3.3 contributortype=Researcher 3.4 nametype=Personal 3.4 nameidentifierscheme=ORCID 3.4 schemeuri=https://orcid.org 3.4 affiliationidentifier=https://ror.org/041kmwe10 3.4 affiliationidentifierscheme=ROR 3.3 datetype=Issued 3.2 item=relatedidentifiers 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasMetadata 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=11419 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11419&file=1 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11419&file=2 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11419&file=3 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11419&file=4 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11419&file=5 3.3 item=relatedidentifier 3.3 relatedidentifiertype=URL 3.3 relationtype=HasPart 3.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=11419&file=6 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsPartOf 3.3 relatedidentifier=10.14469/hpc/11398 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=References 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qdr 3.3 item=relatedidentifier 3.3 relatedidentifiertype=DOI 3.3 relationtype=IsReferencedBy 3.3 relatedidentifier=10.5517/ccdc.csd.cc2d6qdr 4.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qdr 4.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 4.2 item=identifier 4.2 identifiertype=DOI 4.2 value=10.5517/CCDC.CSD.CC2D6QDR 4.2 identifier=10.5517/CCDC.CSD.CC2D6QDR 4.3 item=title 4.3 IFD.property.label=CCDC 2210994: Experimental Crystal Structure Determination 4.2 item=resourcetype 4.2 resourcetypegeneral=Dataset 4.2 value=Dataset 4.2 resourcetype=Dataset 4.2 item=subjects 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.3 item=subject 4.2 item=language 4.2 value=en 4.2 language=en 4.2 item=alternateidentifiers 4.3 item=alternateidentifier 4.3 alternateidentifiertype=CCDC 4.3 value=2210994 4.3 alternateidentifier=2210994 4.2 item=relatedidentifiers 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsSupplementTo 4.3 relatedidentifier=10.1021/acs.inorgchem.3c01506 4.3 item=relatedidentifier 4.3 relatedidentifiertype=DOI 4.3 relationtype=IsDerivedFrom 4.3 relatedidentifier=10.14469/hpc/11419 4.3 item=description 4.3 descriptiontype=Other 4.3 IFD.property.description=Related Article: Thomas Mies, Andrew J. P. White, Henry S. Rzepa, Luciano Barluzzi, Mohit Devgan, Richard A. Layfield, Anthony G. M. Barrett|2023|Inorg.Chem.|62|13253|doi:10.1021/acs.inorgchem.3c01506 4.3 item=description 4.3 descriptiontype=Abstract 4.3 IFD.property.description=An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. 4.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.5517/ccdc.csd.cc2d6qdr 3.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11419 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/11398 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/14300 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/14300 2.2 identifier=10.14469/HPC/14300 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 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2.3 relationtype=References 2.3 relatedidentifier=10.14454/3w3z-sa82 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=GZIP and 7-ZIP archives containing data files, organised as sample folders and sub-folders, the specification of the Subject metadata elements used and a Finding Aid generaled from the metadata information. 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/14300 2.0open=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/14707 2.1 schemalocation=http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4/metadata.xsd 2.2 item=identifier 2.2 identifiertype=DOI 2.2 value=10.14469/HPC/14707 2.2 identifier=10.14469/HPC/14707 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 item=title 2.3 IFD.property.fairspec.compound.id=43 2.3 IFD.property.label=Compound 43: bis((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)manganese 2.2 item=resourcetype 2.2 resourcetypegeneral=Dataset 2.2 value=Results 2.2 resourcetype=Results 2.2 item=subjects 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchi 2.3 IFD.representation.structure.inchi=InChI=1S/2C18H16N2O3.Mn/c2*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;/h2*2-11,22H,12H2,1H3;/q;;+2/p-2 2.3 item=subject 2.3 schemeuri=http://www.inchi-trust.org/ 2.3 subjectscheme=inchikey 2.3 IFD.representation.structure.inchikey=NYLRYVQGRBAOHD-UHFFFAOYSA-L 2.3 item=subject 2.3 subjectscheme=SMILES 2.3 IFD.representation.structure.smiles=COC1=CC=C(C=C1)CN2N=CC(C(C3=CC=CC=C3)=O)=C2O[Mn]OC4=C(C(C5=CC=CC=C5)=O)C=NN4CC6=CC=C(OC)C=C6 2.3 contributortype=HostingInstitution 2.4 nametype=Organizational 2.3 contributortype=DataManager 2.4 nametype=Organizational 2.3 contributortype=Researcher 2.4 nametype=Personal 2.4 nameidentifierscheme=ORCID 2.4 schemeuri=https://orcid.org 2.4 affiliationidentifier=https://ror.org/041kmwe10 2.4 affiliationidentifierscheme=ROR 2.4 schemeuri=https://ror.org/ 2.3 datetype=Issued 2.2 item=relatedidentifiers 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasMetadata 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?ore=14707 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=14707&file=1 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=14707&file=2 2.3 item=relatedidentifier 2.3 relatedidentifiertype=URL 2.3 relationtype=HasPart 2.3 relatedidentifier=https://data.hpc.imperial.ac.uk/resolve/?doi=14707&file=3 2.3 item=relatedidentifier 2.3 relatedidentifiertype=DOI 2.3 relationtype=IsPartOf 2.3 relatedidentifier=10.14469/hpc/10386 2.3 rightsidentifier=cc0-1.0 2.3 rightsidentifierscheme=SPDX 2.3 rightsuri=https://creativecommons.org/publicdomain/zero/1.0/legalcode 2.3 schemeuri=https://spdx.org/licenses/ 2.3 item=description 2.3 descriptiontype=Other 2.3 IFD.property.description=Bis(ethanol) bis((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)manganese (43): Bis(ethanol) bis((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)manganese (43): Mn(OAc)2 (49.0 mg, 0.281 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (173 mg, 0.561 mmol, 2.00 equiv) in EtOH (6.5 mL) at 79 °C. The mixture was heated at reflux for 4 h, cooled to room temperature, Et2O was added (15 mL), and the precipitate was collected by filtration and dried in vacuo. Mn-pyrazolone complex 43 (141 mg, 0.185 mmol, 65%) was obtained as a white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 43. IR (Diamond-ATR, neat) νmax (cm-1) = 1601, 1577, 1521, 1508, 1497, 1486, 1438, 1415, 1375, 1240, 1172, 1027, 898, 800, 758, 710, 699. m.p.: >288 °C (EtOH) (decomp.). Anal. Calcd for C36H30MnN4O6 ∙ 0.2 MnO: C, 63.24; H, 4.42; N, 8.19. Found: C, 63.99; H, 4.15; N, 7.98. 2.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/14707 1.0close=https://data.datacite.org/application/vnd.datacite.datacite+xml/10.14469/hpc/10386