Information card for entry 2021954

Structure parameters

• Chemical name: Poly[diaqua[μ~4~-2,5-bis(1<i>H</i>-1,2,4-triazol-1-yl)terephthalato]cobalt(II)]
• Formula: C12 H10 Co N6 O6
• Calculated formula: C12 H10 Co N6 O6
• 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: 7.134 ± 0.003 Å
• b: 9.882 ± 0.003 Å
• c: 10.3 ± 0.004 Å
• α: 90°
• β: 100.484 ± 0.004°
• γ: 90°
• Cell volume: 714 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes