Information card for entry 4132782

Structure parameters

• Formula: C76 H53.5 F9 Fe3 Mn N13.38 O14.12 S3
• Calculated formula: C76 H53.5 F9 Fe3 Mn N13.379 O14.121 S3
• Title of publication: Thermodynamics of Proton and Electron Transfer in Tetranuclear Clusters with Mn-OH₂/OH Motifs Relevant to H₂O Activation by the Oxygen Evolving Complex in Photosystem II.
• Authors of publication: Reed, Christopher J.; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 34
• Pages of publication: 10900 - 10908
• a: 44.125 ± 0.002 Å
• b: 14.3106 ± 0.0007 Å
• c: 24.8034 ± 0.001 Å
• α: 90°
• β: 90.402 ± 0.003°
• γ: 90°
• Cell volume: 15661.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.1219
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2131
• Weighted residual factors for all reflections included in the refinement: 0.2471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No