Information card for entry 4104827

Structure parameters

• Formula: C36 H84 Co4 P4 S4
• Calculated formula: C36 Co4 P4 S4
• SMILES: [Co]12345([Co]6789([Co]%10%111([Co]26([S]37)([S]5%10)([S]9%11)[P](C(C)C)(C(C)C)C(C)C)([S]48)[P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C
• Title of publication: Cubane-Type Co4S4 Clusters: Synthesis, Redox Series, and Magnetic Ground States
• Authors of publication: Liang Deng; Eckhard Bill; Karl Wieghardt; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11213 - 11221
• a: 19.057 ± 0.003 Å
• b: 12.78 ± 0.0019 Å
• c: 39.863 ± 0.006 Å
• α: 90°
• β: 92.948 ± 0.003°
• γ: 90°
• Cell volume: 9696 ± 3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No