Information card for entry 4310380

Structure parameters

• Formula: C48.5 H93.75 B2 Fe6 Mo2 N18 S11
• Calculated formula: C48.5 H86.6 B2 Fe6 Mo2 N16.75 S11
• Title of publication: Structural Conversions of Molybdenum-Iron-Sulfur Edge-Bridged Double Cubanes and PN-Type Clusters Topologically Related to the Nitrogenase P-Cluster
• Authors of publication: Yugen Zhang; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 674 - 682
• a: 14.938 ± 0.004 Å
• b: 17.094 ± 0.004 Å
• c: 18.6 ± 0.005 Å
• α: 79.331 ± 0.005°
• β: 78.884 ± 0.005°
• γ: 64.905 ± 0.005°
• Cell volume: 4191.8 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.099
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No