Information card for entry 7001804

Structure parameters

• Formula: C4 H20 Mn2 N8 O14
• Calculated formula: C4 H20 Mn2 N8 O14
• SMILES: [n]12n3[Mn]4([OH2])([OH2])([OH2])[n]5c(nnn5[Mn]2(OC(=O)c1nn3)([OH2])([OH2])[OH2])C(=O)O4.O.O.O.O
• Title of publication: Structure, magnetism and DFT studies of dinuclear and chain complexes containing the tetrazolate-5-carboxylate multidentate bridging ligand
• Authors of publication: Rodríguez-Diéguez, Antonio; Mota, Antonio J.; Cano, Joan; Ruiz, José; Choquesillo-Lazarte, Duane; Colacio, Enrique
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 32
• Pages of publication: 6335 - 6344
• a: 7.3589 ± 0.0009 Å
• b: 13.0212 ± 0.0016 Å
• c: 19.866 ± 0.003 Å
• α: 90°
• β: 100.003 ± 0.001°
• γ: 90°
• Cell volume: 1874.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0297
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No