Information card for entry 2219702

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[diaquamanganese(II)]-μ~3~-pyridine-2,3-dicarboxylato- κ^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^3'^] dihydrate]
• Formula: C7 H11 Mn N O8
• Calculated formula: C7 H11 Mn N O8
• SMILES: [Mn]123([OH2])([OH2])OC(=O)c4c5[n](ccc4)[Mn](OC5=O)([OH2])([OH2])[O]=C(O[Mn]45(OC(=O)c6[n]4cccc6C(=[O][Mn]4([OH2])([OH2])OC(=O)c6[n]4cccc6C(=O)O5)O3)([OH2])[OH2])c3c([n]2ccc3)C(=O)O1.O.O.O.O.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[diaquamanganese(II)]-μ~3~-pyridine-2,3-dicarboxylato-κ^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^3'^] dihydrate]
• Authors of publication: Du, Zhong-Xiang; Li, Jun-Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: m1295 - m1296
• a: 6.5719 ± 0.0008 Å
• b: 7.6703 ± 0.0009 Å
• c: 20.566 ± 0.003 Å
• α: 90°
• β: 93.354 ± 0.001°
• γ: 90°
• Cell volume: 1034.9 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes