Information card for entry 2017157

Structure parameters

• Chemical name: <i>catena</i>-poly[[[tetraaquazinc(II)]-μ- 4-amino-3,5-di-3-pyridyl-4<i>H</i>-1,2,4-triazole] sulfate monohydrate]
• Formula: C12 H20 N6 O9 S Zn
• Calculated formula: C12 H20 N6 O9 S Zn
• SMILES: [Zn]([n]1cccc(c2nnc(n2N)c2cccnc2)c1)([OH2])([OH2])([OH2])([OH2])[n]1cccc(c1)c1nnc(n1N)c1ccc[n]([Zn]([OH2])([OH2])([OH2])[OH2])c1.S(=O)(=O)([O-])[O-].O.S(=O)(=O)([O-])[O-].O
• Title of publication: <i>catena</i>-Poly[[[tetraaquazinc(II)]-μ-4-amino-3,5-di-3-pyridyl-4<i>H</i>-1,2,4-triazole] sulfate monohydrate] and poly[[bis(μ-4-amino-3,5-di-4-pyridyl-4<i>H</i>-1,2,4-triazole)diaquacopper(II)] dinitrate octahydrate]
• Authors of publication: Wang, Hai-Ying; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: m211 - m214
• a: 10.3593 ± 0.0019 Å
• b: 17.437 ± 0.003 Å
• c: 11.532 ± 0.002 Å
• α: 90°
• β: 114.121 ± 0.003°
• γ: 90°
• Cell volume: 1901.2 ± 0.6 ų
• Cell 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: 0.0542
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes