Information card for entry 7000949

Structure parameters

• Formula: C28 H20 Mn2 N12 O6
• Calculated formula: C28 H20 Mn2 N12 O6
• SMILES: c12C(=O)O[Mn]34(n1[n](nn2)[Mn]12(n5c(C(=O)O2)nn[n]35)([n]2cccc3ccc5ccc[n]1c5c23)[OH2])([OH2])[n]1cccc2ccc3ccc[n]4c3c12
• Title of publication: Coordination chemistry of tetrazolate-5-carboxylate with manganese(ii): synthesis, structure and magnetism
• Authors of publication: Jia, Qin-Xiang; Sun, Wei-Wei; Yao, Cheng-Fu; Wu, Hai-Hong; Gao, En-Qing; Liu, Cai-Ming
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 15
• Pages of publication: 2721 - 2730
• a: 11.992 ± 0.003 Å
• b: 10.181 ± 0.002 Å
• c: 12.16 ± 0.003 Å
• α: 90°
• β: 111.359 ± 0.005°
• γ: 90°
• Cell volume: 1382.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No