Information card for entry 1549715

Structure parameters

• Formula: C86 H157 K2 Mn8 N O42
• Calculated formula: C86 H157 K2 Mn8 N O42
• Title of publication: Water oxidation by a manganese‒potassium cluster: Mn oxide as a kinetically dominant “true” catalyst for water oxidation
• Authors of publication: Mousazade, Younes; Mohammadi, Mohammad Reza; Chernev, Petko; Bikas, Rahman; Bagheri, Robabeh; Song, Zhenlun; Lis, Tadeusz; Dau, Holger; Najafpour, Mohammad Mahdi
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 17
• Pages of publication: 4390
• a: 18.998 ± 0.006 Å
• b: 15.678 ± 0.004 Å
• c: 20.236 ± 0.009 Å
• α: 90°
• β: 100.84 ± 0.04°
• γ: 90°
• Cell volume: 5920 ± 4 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 6
• 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: 0.153
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No