Information card for entry 4110857

Structure parameters

• Common name: (Et4N)3[7].2.5MeCN
• Formula: C49 H87.5 B2 Fe6 Mo2 N19.5 S7.8 Se1.2
• Calculated formula: C49 H20 B2 Fe6 Mo2 N18.5 S7.8 Se1.2
• Title of publication: Edge-Bridged Mo2Fe6S8 to PN-Type Mo2Fe6S9 Cluster Conversion: Structural Fate of the Attacking Sulfide/Selenide Nucleophile
• Authors of publication: Curtis P. Berlinguette; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 11993 - 12000
• a: 16.6074 ± 0.0019 Å
• b: 17.385 ± 0.002 Å
• c: 18.396 ± 0.003 Å
• α: 90°
• β: 116.816 ± 0.002°
• γ: 90°
• Cell volume: 4740.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No