Information card for entry 7114390

Structure parameters

• Formula: C80 H82 Cl4 Mn4 N16 O23
• Calculated formula: C80 H82 Cl4 Mn4 N16 O23
• Title of publication: Toward synthetic models for high oxidation state forms of the Photosystem II active site metal cluster: the first tetranuclear manganese cluster containing a [Mn4(µ-O)5]6+ coreElectronic supplementary information (ESI) available: Full ORTEP of cation, ESI mass spectrum and 1H NMR spectrum. 3D Picture of the crystal structure. See http://www.rsc.org/suppdata/cc/b1/b111554e/
• Authors of publication: Mukhopadhyay, Sumitra; Staples, Richard J.; Armstrong, William H.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 864
• a: 13.628 ± 0.002 Å
• b: 16.92 ± 0.003 Å
• c: 20.279 ± 0.003 Å
• α: 92.786 ± 0.003°
• β: 99.273 ± 0.003°
• γ: 102.05 ± 0.003°
• Cell volume: 4496.8 ± 1.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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: 0.0775
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No