Information card for entry 7010917

Structure parameters

• Chemical name: dodecakis(μ^3^-Oxo)-hexadecakis(μ^2^-chloro/bromoacetato)-tetra-aqua- tetra-manganese(iv)-octa-manganese(iii) hexahydrate di-dichloromethane solvate
• Formula: C34 H48 Cl20 Mn12 O54
• Calculated formula: C34 H4 Cl20 Mn12 O54.002
• Title of publication: Synthesis, X-ray characterization and single molecule magnetic behaviour of [Mn12O12(O2CCH2X)16(H2O)4]·mCH2Cl2·nH2O (1: X = Cl, m = 2, n = 6; 2: X = Br, m = 4, n = 0)
• Authors of publication: An, Jin; Chen, Zhi-Da; Zhang, Xi-Xiang; Raubenheimer, Helgard G.; Esterhuysen, Catharine; Gao, Song; Xu, Guang-Xian
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 22
• Pages of publication: 3352
• a: 25.132 ± 0.002 Å
• b: 13.195 ± 0.002 Å
• c: 26.068 ± 0.002 Å
• α: 90°
• β: 94.255 ± 0.002°
• γ: 90°
• Cell volume: 8620.8 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0779
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No