Information card for entry 4116718

Structure parameters

• Formula: C66 H64 B3 F12 Mn4 N17 O6
• Calculated formula: C66 H64.28 B3 F12 Mn4 N17.35 O6
• Title of publication: Tetranuclear Manganese-Oxo Aggregates Relevant to the Photosynthetic Water Oxidation Center. Crystal Structure, Spectroscopic Properties and Reactivity of Adamantane-Shaped [Mn4O6(bpea)4]4+ and the Reduced Mixed-Valence Analog [Mn4O6(bpea)4]3+
• Authors of publication: Christopher E. Dubé; David W. Wright; Samudranil Pal; Peter J. Bonitatebus; William H. Armstrong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 3704 - 3716
• a: 13.8032 ± 0.0002 Å
• b: 15.8305 ± 0.0003 Å
• c: 19.3507 ± 0.0005 Å
• α: 81.389 ± 0.001°
• β: 83.607 ± 0.001°
• γ: 66.656 ± 0.001°
• Cell volume: 3832.16 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections: 0.2435
• Weighted residual factors for significantly intense reflections: 0.2197
• Goodness-of-fit parameter for all reflections: 1.19
• Goodness-of-fit parameter for significantly intense reflections: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No