Information card for entry 4325531

Structure parameters

• Formula: C41 H45 B Cl2 Fe3 Mo N6 O0.5 P2 S4
• Calculated formula: C41 H45 B Cl2 Fe3 Mo N6 O0.5 P2 S4
• 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: 17.361 ± 0.008 Å
• b: 26.451 ± 0.012 Å
• c: 12.831 ± 0.006 Å
• α: 90°
• β: 111.334 ± 0.006°
• γ: 90°
• Cell volume: 5488 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No