Information card for entry 7000950

Structure parameters

• Formula: C12 H12 Mn N6 O4
• Calculated formula: C12 H12 Mn N6 O4
• SMILES: [Mn]12(n3c(C(=O)O2)nnn3)([n]2ccccc2c2cccc[n]12)([OH2])[OH2]
• 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: 9.389 ± 0.004 Å
• b: 11.08 ± 0.004 Å
• c: 15.198 ± 0.006 Å
• α: 90°
• β: 106.297 ± 0.007°
• γ: 90°
• Cell volume: 1517.5 ± 1 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: 0.0849
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No