Information card for entry 4113593

Structure parameters

• Formula: C50 H106 B2 Fe6 Mo2 N16 S14
• Calculated formula: C50 H106 B2 Fe6 Mo2 N16 S14
• 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: 9.3437 ± 0.0009 Å
• b: 34.761 ± 0.003 Å
• c: 12.0052 ± 0.0011 Å
• α: 90°
• β: 91.266 ± 0.002°
• γ: 90°
• Cell volume: 3898.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No