Information card for entry 7223645

Structure parameters

• Formula: C28 H20 Cl4 N16 O Zn3
• Calculated formula: C28 H20 Cl4 N16 O Zn3
• SMILES: [Zn]1(Cl)(Cl)[n]2c([nH]nc2c2[n]1cccc2)c1nc2n([Zn]3([OH2])([n]4ccccc24)[n]2ccccc2c2n3nc(n2)c2[n]3[Zn](Cl)(Cl)[n]4c(c3[nH]n2)cccc4)n1
• Title of publication: A family of Zn(ii)/Cd(ii) halide systems incorporating 5,5′-di(pyridin-2-yl)-3,3′-bi(1,2,4-triazole)
• Authors of publication: Yao, Peng-Fei; Liu, Han-Fu; Huang, Fu-Ping; Feng, Fang-lin; Qin, Xiao-Huan; Huang, Mei-Li; Yu, Qing; Bian, He-Dong
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 938
• a: 9.8308 ± 0.0005 Å
• b: 12.7386 ± 0.0005 Å
• c: 14.0472 ± 0.0006 Å
• α: 80.597 ± 0.004°
• β: 84.851 ± 0.004°
• γ: 88.345 ± 0.004°
• Cell volume: 1728.32 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1083
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No