Information card for entry 2213878

Structure parameters

• Chemical name: catena-Poly[[triaquamanganese(II)]-μ-1,2,4-triazole-3,5-dicarboxylato- κ^3^O^3^:N^4^,O^5^]
• Formula: C4 H7 Mn N3 O7
• Calculated formula: C4 H7 Mn N3 O7
• SMILES: [Mn]1(OC(=O)c2[n]1c([nH]n2)C(=O)[O-])([OH2])([OH2])([OH2])OC(=O)c1[n]2[Mn](OC(=O)c2n[nH]1)([OH2])([OH2])[OH2]
• Title of publication: <i>catena</i>-Poly[[triaquamanganese(II)]-μ-1,2,4-triazole-3,5-dicarboxylato-κ^3^<i>O</i>^3^:<i>N</i>^4^,<i>O</i>^5^]
• Authors of publication: Yuan-Yuan Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: m1605 - m1605
• a: 10.8389 ± 0.0009 Å
• b: 6.7367 ± 0.0006 Å
• c: 12.5802 ± 0.0011 Å
• α: 90°
• β: 107.546 ± 0.001°
• γ: 90°
• Cell volume: 875.85 ± 0.13 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: 0.0235
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes