Information card for entry 4310385

Structure parameters

• Formula: C42 H72 B2 Cl4 Fe6 Mo2 N18 S8
• Calculated formula: C39 H20 B2 Cl4 Fe6 Mo2 N17 S8
• 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: 15.07 ± 0.003 Å
• b: 19.824 ± 0.004 Å
• c: 23.695 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7079 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 72
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No