Information card for entry 4325532

Structure parameters

• Formula: C83 H100 B2 Br2 Cl12 Fe6 Mo2 N12 P4 S8
• Calculated formula: C83 H100 B2 Br2 Cl12 Fe6 Mo2 N12 P4 S8
• Title of publication: The [MoFe3S4]2+ Oxidation State: Synthesis, Substitution Reactions, and Structures of Phosphine-Ligated Cubane-Type Clusters with the S = 2 Ground State
• Authors of publication: Bin Xi; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6280 - 6288
• a: 12.93 ± 0.0006 Å
• b: 17.395 ± 0.0008 Å
• c: 26.2891 ± 0.0012 Å
• α: 90.582 ± 0.003°
• β: 92.433 ± 0.003°
• γ: 111.48 ± 0.003°
• Cell volume: 5495.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1373
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.1892
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No