Information card for entry 4310378

Structure parameters

• Formula: C68 H103 B2 Fe6 Mo2 N16 S12
• Calculated formula: C68 H99 B2 Fe6 Mo2 N16 S12
• 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: 12.333 ± 0.003 Å
• b: 13.935 ± 0.003 Å
• c: 15.016 ± 0.003 Å
• α: 84.84 ± 0.03°
• β: 72.41 ± 0.03°
• γ: 70.77 ± 0.03°
• Cell volume: 2322.6 ± 1.1 ų
• Cell temperature: 193 ± 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: 0.1365
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No