Information card for entry 7106902

Structure parameters

• Formula: C76 H84 Ca Cl8 Mn4 N6 O20
• Calculated formula: C72 H76 Ca Mn4 N6 O20
• Title of publication: Towards models of the oxygen-evolving complex (OEC) of photosystem II: a Mn4Ca cluster of relevance to low oxidation states of the OEC
• Authors of publication: Evangelia S. Koumousi; Shreya Mukherjee; Christine M. Beavers; Simon J. Teat; George Christou; Theocharis C. Stamatatos
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11128
• a: 27.7602 ± 0.0009 Å
• b: 27.4445 ± 0.0008 Å
• c: 22.1179 ± 0.0006 Å
• α: 90°
• β: 96.006 ± 0.002°
• γ: 90°
• Cell volume: 16758.4 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1072
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.2788
• Weighted residual factors for all reflections included in the refinement: 0.2968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No