Information card for entry 4331723

Structure parameters

• Formula: C68 H82 Cl6 Mn4 N12 O44
• Calculated formula: C68 H62 Cl6 Mn4 N12 O44
• Title of publication: New linear high-valent tetranuclear manganese-oxo cluster relevant to the oxygen-evolving complex of photosystem II with oxo, hydroxo, and aqua coordinated to a single Mn(IV).
• Authors of publication: Chen, Hongyu; Collomb, Marie-Noëlle; Duboc, Carole; Blondin, Geneviève; Rivière, Eric; Faller, J. W.; Crabtree, Robert H.; Brudvig, Gary W.
• Journal of publication: Inorganic chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 25
• Pages of publication: 9567 - 9573
• a: 28.38 ± 0.0013 Å
• b: 16.2321 ± 0.0007 Å
• c: 21.237 ± 0.0009 Å
• α: 90°
• β: 119.883 ± 0.002°
• γ: 90°
• Cell volume: 8482.5 ± 0.7 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1842
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections: 1.751
• Goodness-of-fit parameter for all reflections included in the refinement: 2.49
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No