Information card for entry 4113595

Structure parameters

• Formula: C54 H106 B2 Cl4 Fe6 Mo2 N18 S8
• Calculated formula: C54 H106 B2 Cl4 Fe6 Mo2 N18 S8
• 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: 14.5127 ± 0.0014 Å
• b: 14.1623 ± 0.0013 Å
• c: 19.4281 ± 0.0018 Å
• α: 90°
• β: 94.503 ± 0.002°
• γ: 90°
• Cell volume: 3980.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 8
• 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: 0.0808
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No