Information card for entry 5000302

Structure parameters

• Formula: C30 H32 Mn3 N4 O14
• Calculated formula: C29.996 H32 Mn3 N4 O13.996
• Title of publication: Towards a synthetic model of the photosynthetic water oxidizing complex: [Mn~3~O~4~(O~2~CMe)~4~(bpy)~2~] containing the [Mn^IV^~3~(μ-O)~4~]^4+^ core
• Authors of publication: Bhaduri, Sumit; Pink, Maren; Christou, George
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2002
• Journal issue: 20
• Pages of publication: 2352 - 2353
• a: 16.059 ± 0.005 Å
• b: 15.377 ± 0.004 Å
• c: 14.872 ± 0.003 Å
• α: 90°
• β: 101.648 ± 0.016°
• γ: 90°
• Cell volume: 3597.1 ± 1.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No