Information card for entry 4304786

Structure parameters

• Common name: Fluoride Vanadium edge bridged double cubane
• Chemical name: tetrakis(n-ethylammonium) bis(μ~4~-sulfido)-hexakis(μ~3~-sulfido)-tetrafluoro-bis(hydrotris(pyrazolyl) borato)-hexa-iron-di-vanadium acetonitrile solvate dihydrate
• Formula: C66 H130 B2 F4 Fe6 N24 O3 S8 V2
• Calculated formula: C33 H22 B F2 Fe3 N12 O2 S4 V
• Title of publication: VFe3S4 Single and Double Cubane Clusters: Synthesis, Structures, and Dependence of Redox Potentials and Electron Distribution on Ligation and Heterometal
• Authors of publication: Thomas A. Scott; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3426 - 3432
• a: 14.743 ± 0.002 Å
• b: 29.397 ± 0.004 Å
• c: 11.0978 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4809.8 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 9
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No