Information card for entry 2209304

Structure parameters

• Chemical name: catena-Poly[[[(2,2'-diamino-4,4'-bithiazole-κ^2^N,N')diaquamanganese(II)]-μ- terephthalato-κ^2^O:O'] dihydrate]
• Formula: C14 H18 Mn N4 O8 S2
• Calculated formula: C14 H18 Mn N4 O8 S2
• SMILES: [Mn]1([OH2])([OH2])(OC(=O)c2ccc(cc2)C(=O)O[Mn]2([OH2])([OH2])(OC(=O)c3ccc(cc3)C(=O)[O-])[n]3c(csc3N)c3[n]2c(sc3)N)[n]2c(csc2N)c2[n]1c(sc2)N.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[diaqua(2,2'-diamino-4,4'-bithiazole-κ^2^<i>N</i>,<i>N</i>')manganese(II)]-μ-terephthalato-κ^2^<i>O</i>:<i>O</i>'] dihydrate]
• Authors of publication: Bing-Xin Liu; Hang-Qun Ge; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m1439 - m1441
• a: 10.0666 ± 0.0012 Å
• b: 10.2989 ± 0.0014 Å
• c: 11.5496 ± 0.0015 Å
• α: 111.146 ± 0.013°
• β: 96.06 ± 0.011°
• γ: 111.332 ± 0.014°
• Cell volume: 1000.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes