Information card for entry 2019696

Structure parameters

• Chemical name: Poly[dichlorido(μ~2~-1,4-phenylenediacetato-κ^2^<i>O</i>:<i>O</i>')bis{μ~2~-1,3-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^}dizinc(II)]
• Formula: C17 H16 Cl N6 O2 Zn
• Calculated formula: C17 H16 Cl N6 O2 Zn
• SMILES: [Zn]1(Cl)([n]2cn(nc2)Cc3cccc(c3)Cn2c[n](cn2)[Zn](Cl)([n]2cn(Cc3cccc(c3)Cn3c[n]1cn3)nc2)OC(=O)Cc1ccc(cc1)CC(=O)O[Zn]1(Cl)[n]2cn(nc2)Cc2cccc(c2)Cn2c[n](cn2)[Zn](Cl)[n]2cn(Cc3cccc(c3)Cn3c[n]1cn3)nc2)OC(=O)Cc1ccc(cc1)CC(=O)[O-]
• Title of publication: A one-dimensional Zn^II^ coordination polymer: poly[dichlorido(μ~2~-1,4-phenylenediacetato-κ^2^<i>O</i>:<i>O</i>')bis{μ~2~-1,3-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^}dizinc(II)]
• Authors of publication: Xu, Xiao-Juan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 1033 - 1035
• a: 8.929 ± 0.002 Å
• b: 8.982 ± 0.002 Å
• c: 11.777 ± 0.003 Å
• α: 99.926 ± 0.003°
• β: 106.081 ± 0.003°
• γ: 91.596 ± 0.003°
• Cell volume: 891.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0959
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes