Information card for entry 7120017

Structure parameters

• Formula: C102.89 H76.08 Cl2.56 Mn4 N4 O13.65
• Calculated formula: C102.888 H76.08 Cl2.56 Mn4 N4 O13.652
• Title of publication: CaMn4O2 model of the biological Oxygen Evolving Complex: Synthesis by cluster expansion on low symmetry ligand
• Authors of publication: Lee, Heui Beom; Tsui, Emily Y.; Agapie, Theodor
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 13.5028 ± 0.0018 Å
• b: 16.598 ± 0.002 Å
• c: 21.517 ± 0.003 Å
• α: 77.057 ± 0.003°
• β: 82.24 ± 0.003°
• γ: 83.778 ± 0.003°
• Cell volume: 4641.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.1338
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.2506
• Weighted residual factors for all reflections included in the refinement: 0.2746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No