Information card for entry 2019421

Structure parameters

• Chemical name: Poly[[(μ~2~-benzene-1,4-diacetato-κ^2^<i>O</i>:<i>O</i>){μ~2~-1,4-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-κ^2^<i>N</i>^4^:<i>N</i>^4'^}zinc(II)] monohydrate]
• Formula: C22 H22 N6 O5 Zn
• Calculated formula: C22 H22 N6 O5 Zn
• Title of publication: A fivefold interpenetrating diamondoid three-dimensional metal‒organic framework constructed from benzene-1,4-diacetic acid and flexible triazole derivatives: poly[[(μ~2~-benzene-1,4-diacetato-κ^2^<i>O</i>:<i>O</i>){μ~2~-1,4-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-κ^2^<i>N</i>^4^:<i>N</i>^4'^}zinc(II)] monohydrate]
• Authors of publication: Shen, Hong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 28 - 30
• a: 14.824 ± 0.002 Å
• b: 17.755 ± 0.002 Å
• c: 9.863 ± 0.0014 Å
• α: 90°
• β: 118.615 ± 0.002°
• γ: 90°
• Cell volume: 2278.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes