Information card for entry 4112665

Structure parameters

• Formula: C60 H60 Cl6 Mn4 N12 O37
• Calculated formula: C60 H44 Cl6 Mn4 N12 O37
• Title of publication: Dimer-of-Dimers Model for the Oxygen-Evolving Complex of Photosystem II. Synthesis and Properties of [MnIV4O5(terpy)4(H2O)2](ClO4)6
• Authors of publication: Hongyu Chen; J. W. Faller; Robert H. Crabtree; Gary W. Brudvig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 7345 - 7349
• a: 12.889 ± 0.0002 Å
• b: 47.3431 ± 0.0006 Å
• c: 13.7109 ± 0.0002 Å
• α: 90°
• β: 113.833 ± 0.0005°
• γ: 90°
• Cell volume: 7653.01 ± 0.19 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1602
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for all reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections: 4.879
• Goodness-of-fit parameter for all reflections included in the refinement: 3.94
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No