Information card for entry 7011202

Structure parameters

• Formula: C76 H114 Ni2 O10 P2 S4 Zr2
• Calculated formula: C76 H114 Ni2 O10 P2 S4 Zr2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Zr]16789%102345(OC2=[O][Ni]([P](C)(C)c3ccccc3)(SC2)SCC2=[O][Zr]345%11%12%13%14%15([c]%16([c]3([c]4([c]5([c]%16%14C)C)C)C)CC)([O]=C3O[Ni]([P](C)(C)c4ccccc4)(SC3)SCC(=[O]1)O6)(O2)[c]1([c]%15([c]%13([c]%12([c]%111C)C)C)CC)C)[c]1([c]%10([c]9([c]8([c]71C)C)C)CC)C)C)C)C)CC.O1CCCC1.O1CCCC1
• Title of publication: Early/late heterobimetallics: unusual tetranuclear Zr/Ni and octanuclear Zr/Pd complexes with bridging bifunctional sulfidoacetato ligands
• Authors of publication: Barbara Wenzel; Peter Lönnecke; Matthias Stender; Evamarie Hey-Hawkins
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 4
• Pages of publication: 478 - 480
• a: 11.1012 ± 0.0005 Å
• b: 13.2491 ± 0.0006 Å
• c: 14.6788 ± 0.0007 Å
• α: 66.313 ± 0.001°
• β: 83.02 ± 0.001°
• γ: 88.965 ± 0.001°
• Cell volume: 1961.31 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.346
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No