Information card for entry 4133420

Structure parameters

• Formula: C68 H57 Cl2 F3 Mn4 N8 O14 S
• Calculated formula: C68 H57 Cl2 F3 Mn4 N8 O14 S
• Title of publication: Tetranuclear [Mn^IIIMn₃^IVO₄] Complexes as Spectroscopic Models of the S₂ State of the Oxygen Evolving Complex in Photosystem II.
• Authors of publication: Lee, Heui Beom; Shiau, Angela A.; Oyala, Paul H.; Marchiori, David A.; Gul, Sheraz; Chatterjee, Ruchira; Yano, Junko; Britt, R. David; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 49
• Pages of publication: 17175 - 17187
• a: 12.925 ± 0.002 Å
• b: 15.479 ± 0.002 Å
• c: 18.467 ± 0.003 Å
• α: 81.151 ± 0.006°
• β: 84.367 ± 0.006°
• γ: 66.925 ± 0.007°
• Cell volume: 3355.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 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: 0.1078
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2145
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No