Information card for entry 7010703

Structure parameters

• Common name: Complex 1
• Formula: C14 H24 Fe2 N2 Ni O2 S6
• Calculated formula: C14 H24 Fe2 N2 Ni O2 S6
• Title of publication: Nickel(II) in an almost regular tetrahedral thiolate environment: a first generation synthetic analogue of the active site of nickel CO-dehydrogenase
• Authors of publication: Smith, Matt C.; Longhurst, Steven; Barclay, J. Elaine; Cramer, Stephen P.; Davies, Sian C.; Hughes, David L.; Gu, Wei-Wei; Evans, David J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 1387
• a: 13.5088 ± 0.0004 Å
• b: 13.5088 ± 0.0004 Å
• c: 24.371 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4447.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 7
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections: 0.1372
• Weighted residual factors for significantly intense reflections: 0.1268
• Goodness-of-fit parameter for all reflections: 1.078
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No