Information card for entry 4132781

Structure parameters

• Formula: C105.06 H80.97 B Cl0.46 F3 Fe3 Mn N12 O10.47 S
• Calculated formula: C105.061 H80.972 B Cl0.456 F3 Fe3 Mn N12 O10.469 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: 14.2908 ± 0.0012 Å
• b: 15.9691 ± 0.0013 Å
• c: 24.3709 ± 0.0017 Å
• α: 71.236 ± 0.004°
• β: 75.366 ± 0.002°
• γ: 70.262 ± 0.004°
• Cell volume: 4891.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No