Information card for entry 2017688

Structure parameters

• Chemical name: Poly[[{μ~4~-3-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzoato}zinc(II)] hemihydrate]
• Formula: C40 H34 N12 O9 Zn2
• Calculated formula: C40 H34 N12 O9 Zn2
• Title of publication: Poly[[{μ~4~-3-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzoato}zinc(II)] hemihydrate]: a novel two-dimensional framework formed by self-association of zinc(II) sulfate with 3-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzoic acid
• Authors of publication: Duan, Li; Wu, Xiang-Wen; Ma, Jian-Ping; Dong, Yu-Bin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: m149 - m151
• a: 13.875 ± 0.003 Å
• b: 13.142 ± 0.003 Å
• c: 22.166 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4041.9 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes