Information card for entry 4319164

Structure parameters

• Common name: [Et4N][(Cl4cat)2Mo2Fe6S8(Pet3)6].3CH3CN
• Formula: C62 H119 Cl8 Fe6 Mo2 N4 O4 P6 S8
• Calculated formula: C62 H119 Cl8 Fe6 Mo2 N4 O4 P6 S8
• Title of publication: Molybdenum-Iron-Sulfur Clusters of Nuclearities Eight and Sixteen, Including a Topological Analogue of the P-Cluster of Nitrogenase
• Authors of publication: Frank Osterloh; Catalina Achim; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 224 - 232
• a: 35.447 ± 0.006 Å
• b: 19.47 ± 0.002 Å
• c: 14.284 ± 0.002 Å
• α: 90°
• β: 101.36 ± 0.02°
• γ: 90°
• Cell volume: 9665 ± 2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No