Information card for entry 4133419

Structure parameters

• Formula: C73.55 H56 Cl2.51 Mn4 N8 O12.57
• Calculated formula: C73.542 H56 Cl2.508 Mn4 N8 O12.572
• 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: 13.2586 ± 0.0018 Å
• b: 15.443 ± 0.003 Å
• c: 18.255 ± 0.003 Å
• α: 89.004 ± 0.005°
• β: 85.374 ± 0.005°
• γ: 82.474 ± 0.005°
• Cell volume: 3693.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No