Information card for entry 4317184

Structure parameters

• Formula: C66 H134 Cl2 Fe8 P6 S8 Se2
• Calculated formula: C66 H134.766 Cl2 Fe8 P6 S8 Se2
• Title of publication: Stabilization of 3:1 Site-Differentiated Cubane-Type Clusters in the [Fe4S4]1+ Core Oxidation State by Tertiary Phosphine Ligation: Synthesis, Core Structural Diversity, and S= 1/2 Ground States
• Authors of publication: Liang Deng; Amit Majumdar; Wayne Lo; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11118 - 11126
• a: 24.168 ± 0.004 Å
• b: 17.033 ± 0.003 Å
• c: 24.185 ± 0.004 Å
• α: 90°
• β: 113.507 ± 0.003°
• γ: 90°
• Cell volume: 9130 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0881
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No