Information card for entry 7029222

Structure parameters

• Formula: C64 H106 N4 Ni9 O32
• Calculated formula: C64 H106 N4 Ni9 O32
• SMILES: c1cccc2CC(C)(C)[OH][Ni]345([O]=C(O[Ni]678([n]9ccccc9CC([OH]6)(C)C)[O]3(C)[Ni]369([O]=C(O3)C)[O]5([Ni]35([O]47C)([O](C(=[O]6)C)[Ni]46([O]=C(C)O3)([O]3C(C)=[O][Ni]7%10%11([O]%12(C)[Ni]%13%14%15([n]%16ccccc%16CC(C)(C)[OH]%14)[O]=C(O[Ni]%14%16%12([n]%12ccccc%12CC([OH]%14)(C)C)[O]%15(C)[Ni]3([O]%10%13C)([O]%11%16C)([O]=C(C)O4)[O]6C(=O)C)C)[O]=C(O7)C)[O]5C(=O)C)[O]89C)C)C)[n]12
• Title of publication: Synthesis and characterization of a new nonanuclear Ni(II) cluster from a pyridyl-alcohol ligand.
• Authors of publication: Massard, Alexandre; Rogez, Guillaume; Braunstein, Pierre
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 1
• Pages of publication: 42 - 46
• a: 11.8147 ± 0.0004 Å
• b: 11.8639 ± 0.0003 Å
• c: 18.4813 ± 0.0007 Å
• α: 95.379 ± 0.002°
• β: 101.262 ± 0.002°
• γ: 115.172 ± 0.002°
• Cell volume: 2253.26 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No