Information card for entry 4122736

Structure parameters

• Formula: C77 H81 F3 Gd Mn3 N11 O17 S
• Calculated formula: C77 H79 F3 Gd Mn3 N11 O17 S
• Title of publication: Toward Models for the Full Oxygen-Evolving Complex of Photosystem II by Ligand Coordination To Lower the Symmetry of the Mn3CaO4 Cubane: Demonstration That Electronic Effects Facilitate Binding of a Fifth Metal.
• Authors of publication: Kanady, Jacob S.; Lin, Po-Heng; Carsch, Kurtis M.; Nielsen, Robert J.; Takase, Michael K.; Goddard, 3rd, William A; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 41
• Pages of publication: 14373
• a: 14.8835 ± 0.001 Å
• b: 16.1532 ± 0.0011 Å
• c: 16.7758 ± 0.0011 Å
• α: 88.985 ± 0.003°
• β: 89.785 ± 0.003°
• γ: 69.483 ± 0.003°
• Cell volume: 3776.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No