Information card for entry 4117795

Structure parameters

• Formula: C67 H135 B2 Fe6 N19 O3.5 S9 Se2 W2
• Calculated formula: C67 H135 B2 Fe6 N19 O3.5 S9 Se2 W2
• Title of publication: Selenium as a Structural Surrogate of Sulfur: Template-Assisted Assembly of Five Types of Tungsten-Iron-Sulfur/Selenium Clusters and the Structural Fate of Chalcogenide Reactants
• Authors of publication: Bo Zheng; Xu-Dong Chen; Shao-Liang Zheng; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6479 - 6490
• a: 23.5402 ± 0.0013 Å
• b: 18.55 ± 0.001 Å
• c: 25.5168 ± 0.0013 Å
• α: 90°
• β: 94.29 ± 0.001°
• γ: 90°
• Cell volume: 11111.2 ± 1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 9
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No