Information card for entry 4310379

Structure parameters

• Formula: C65 H106.5 B2 Fe6 Mo2 N20.5 S11
• Calculated formula: C65 H106.5 B2 Fe6 Mo2 N20.5 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: 18.114 ± 0.003 Å
• b: 17.997 ± 0.003 Å
• c: 27.898 ± 0.004 Å
• α: 90°
• β: 91.602 ± 0.004°
• γ: 90°
• Cell volume: 9091 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1488
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No