Information card for entry 4126173

Structure parameters

• Formula: C13.5 H17.5 Cl4 Co1.5 Mn0.5 N2.5 O8
• Calculated formula: C13.5 H17.5 Cl4 Co1.5 Mn0.5 N2.5 O8
• Title of publication: Manganese-Cobalt Oxido Cubanes Relevant to Manganese-Doped Water Oxidation Catalysts.
• Authors of publication: Nguyen, Andy I.; Suess, Daniel L. M.; Darago, Lucy E.; Oyala, Paul H.; Levine, Daniel S.; Ziegler, Micah S.; Britt, R. David; Tilley, T. Don
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 15
• Pages of publication: 5579 - 5587
• a: 17.957 ± 0.005 Å
• b: 11.196 ± 0.005 Å
• c: 21.836 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4390 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No