Information card for entry 4307856

Structure parameters

• Formula: C86 H123 Fe4 N3 O2 S17
• Calculated formula: C86 H123 Fe4 N3 O2 S17
• Title of publication: Sulfur Ligand Substitution at the Nickel(II) Sites of Cubane-Type and Cubanoid NiFe3S4 Clusters Relevant to the C-Clusters of Carbon Monoxide Dehydrogenase
• Authors of publication: Jibin Sun; Christian Tessier; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2691 - 2699
• a: 14.127 ± 0.002 Å
• b: 35.084 ± 0.006 Å
• c: 19.619 ± 0.003 Å
• α: 90°
• β: 99.803 ± 0.004°
• γ: 90°
• Cell volume: 9582 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1294
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No