Information card for entry 4132780

Structure parameters

• Chemical name: Plate
• Formula: C77 H62 F3 Fe3 Mn N12 O8 S
• Calculated formula: C77 H62 F3 Fe3 Mn N12 O8 S
• 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: 12.2741 ± 0.0005 Å
• b: 19.4126 ± 0.0008 Å
• c: 15.5112 ± 0.0006 Å
• α: 90°
• β: 108.397 ± 0.002°
• γ: 90°
• Cell volume: 3507 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No