Information card for entry 2223038

Structure parameters

• Chemical name: Tetraaquabis{2-[4-(3-pyridyl)pyrimidin-2-ylsulfanyl]acetato}manganese(II) dihydrate
• Formula: C22 H28 Mn N6 O10 S2
• Calculated formula: C22 H28 Mn N6 O10 S2
• SMILES: [OH2][Mn]([n]1cccc(c2ccnc(n2)SCC(=O)[O-])c1)([n]1cccc(c2ccnc(n2)SCC(=O)[O-])c1)([OH2])([OH2])[OH2].O.O
• Title of publication: Tetraaquabis{2-[4-(3-pyridyl)pyrimidin-2-ylsulfanyl]acetato}manganese(II) dihydrate
• Authors of publication: Zhu, Hai-Bin; Xu, Gang; Sun, Yan-Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: m1126
• a: 8.459 ± 0.003 Å
• b: 9.24 ± 0.003 Å
• c: 9.36 ± 0.004 Å
• α: 87.396 ± 0.006°
• β: 75.862 ± 0.005°
• γ: 79.872 ± 0.005°
• Cell volume: 698.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes