Information card for entry 7120016

Structure parameters

• Formula: C128 H93.03 Mn5 N4 O20
• Calculated formula: C128 H93.03 Mn5 N4 O20
• 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: 14.7524 ± 0.0008 Å
• b: 16.2906 ± 0.0008 Å
• c: 22.1991 ± 0.0012 Å
• α: 90.35 ± 0.002°
• β: 98.124 ± 0.002°
• γ: 92.207 ± 0.002°
• Cell volume: 5277.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No