Information card for entry 4122734

Structure parameters

• Formula: C74 H71 Ag Ca Cl3.5 F3 Mn3 N10 O14.5 S
• Calculated formula: C74 H71 Ag Ca Cl3.5 F3 Mn3 N10 O14.5 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: 31.574 ± 0.004 Å
• b: 17.923 ± 0.002 Å
• c: 32.134 ± 0.006 Å
• α: 90°
• β: 119.365 ± 0.003°
• γ: 90°
• Cell volume: 15848 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.2258
• Residual factor for significantly intense reflections: 0.1667
• Weighted residual factors for significantly intense reflections: 0.4213
• Weighted residual factors for all reflections included in the refinement: 0.4924
• Goodness-of-fit parameter for all reflections included in the refinement: 2.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No