Information card for entry 2020526

Structure parameters

• Chemical name: Poly[[bis(μ~2~-benzene-1,4-dicarboxylato)-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^;κ^2^<i>O</i>^1^:<i>O</i>^4^-bis{μ~2~-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl-κ<i>N</i>^4^]-1<i>H</i>-benzimidazole-κ<i>N</i>^3^}dizinc(II)] triihydrate]
• Formula: C18 H16 N5 O5.5 Zn
• Calculated formula: C18 H16 N5 O5.5 Zn
• Title of publication: A new three-dimensional zinc(II) coordination polymer involving 2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-benzimidazole and benzene-1,4-dicarboxylate ligands
• Authors of publication: Jian, Shou-Jun; Han, Qian-Qian; Yang, Huai-Xia; Meng, Xiang-Ru
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 530 - 535
• a: 21.612 ± 0.004 Å
• b: 10.421 ± 0.002 Å
• c: 19.246 ± 0.004 Å
• α: 90°
• β: 116.85 ± 0.03°
• γ: 90°
• Cell volume: 3867.3 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes