Information card for entry 4113592

Structure parameters

• Formula: C51 H75 B2 Fe3 Mo N6 P3 S4
• Calculated formula: C51.02 H74.02 B2 Fe3 Mo N6 P3 S4
• Title of publication: Synthesis of a Molecular Mo2Fe6S9 Cluster with the Topology of the PN Cluster of Nitrogenase by Rearrangement of an Edge-Bridged Mo2Fe6S8 Double Cubane
• Authors of publication: Yugen Zhang; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 3910 - 3920
• a: 15.4332 ± 0.0008 Å
• b: 15.4332 ± 0.0008 Å
• c: 44.421 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9162.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No