Information card for entry 2224801

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[triaquamanganese(II)]-μ-4,4'-bipyridine- κ^2^<i>N</i>:<i>N</i>'-[triaquamanganese(II)]-μ-pyrimidine-4,6- dicarboxylato-κ^4^<i>N</i>^1^,<i>O</i>^6^:<i>N</i>^3^,<i>O</i>^4^] sulfate trihydrate]
• Formula: C16 H28 Mn2 N4 O17 S
• Calculated formula: C16 H28 Mn2 N4 O17 S
• SMILES: [Mn]1(OC(=O)c2[n]1c[n]1[Mn](OC(=O)c1c2)([n]1ccc(c2ccncc2)cc1)([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[n]1ccc(c2cc[n]([Mn]3(OC(=O)c4[n]3c[n]3[Mn](OC(=O)c3c4)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])cc2)cc1.S(=O)(=O)([O-])[O-].O.O.O.S(=O)(=O)([O-])[O-].O.O.O
• Title of publication: <i>catena</i>-Poly[[[triaquamanganese(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'-[triaquamanganese(II)]-μ-pyrimidine-4,6-dicarboxylato-κ^4^<i>N</i>^1^,<i>O</i>^6^:<i>N</i>^3^,<i>O</i>^4^] sulfate trihydrate]
• Authors of publication: Wang, Wenguo; Barea, Elisa; Linares, Fátima
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: m86 - m87
• a: 18.745 ± 0.002 Å
• b: 10.7639 ± 0.0014 Å
• c: 14.1585 ± 0.0018 Å
• α: 90°
• β: 111.044 ± 0.002°
• γ: 90°
• Cell volume: 2666.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes