Information card for entry 4319166

Structure parameters

• Common name: [Ph3PMe]5[(Cl4cat)4(Et3P)4(DMF)K3Mo4Fe12S20].4.5DMF.0.5Et2O
• Formula: C161.5 H193.5 Cl16 Fe12 K3 Mo4 N5.5 O14 P9 S20
• Calculated formula: C161.502 H193.5 Cl16 Fe12 K3 Mo4 N5.5 O14 P9 S20
• 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: 19.644 ± 0.004 Å
• b: 20.548 ± 0.004 Å
• c: 51.4 ± 0.01 Å
• α: 90°
• β: 91.33 ± 0.03°
• γ: 90°
• Cell volume: 20742 ± 7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 10
• 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: 0.1055
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No