Information card for entry 2021955

Structure parameters

• Chemical name: Poly[[diaqua[μ~4~-2,5-bis(1<i>H</i>-1,2,4-triazol-1-yl)terephthalato]nickel(II)] dihydrate]
• Formula: C12 H14 N6 Ni O8
• Calculated formula: C12 H14 N6 Ni O8
• Title of publication: Metal-directed supramolecular architectures based on the bifunctional ligand 2,5-bis(1H-1,2,4-triazol-1-yl)terephthalic acid
• Authors of publication: Cai, Hua; Li, Na; Zhang, Nan; Yang, Zhenyun; Cao, Jing; Lin, Yating; Min, Nan; Wang, Jia
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• a: 7.3533 ± 0.0011 Å
• b: 7.9541 ± 0.0012 Å
• c: 8.1396 ± 0.0012 Å
• α: 65.416 ± 0.002°
• β: 88.89 ± 0.002°
• γ: 69.788 ± 0.002°
• Cell volume: 401.92 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes