Information card for entry 4307854

Structure parameters

• Formula: C334 H462 Fe12 N12 Ni4 O3 S63
• Calculated formula: C334 H462 Fe12 N12 Ni4 O3 S63
• 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: 14.5174 ± 0.0011 Å
• b: 19.5281 ± 0.0015 Å
• c: 33.269 ± 0.002 Å
• α: 89.047 ± 0.004°
• β: 86.254 ± 0.004°
• γ: 87.217 ± 0.004°
• Cell volume: 9399.6 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.2178
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2097
• Weighted residual factors for all reflections included in the refinement: 0.2578
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No