Information card for entry 2021689

Structure parameters

• Chemical name: Poly[[diaquabis(μ~3~-benzene-1,3,5-tricarboxylato-κ^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)bis{μ~3~-1,3-bis[(1,2,4-triazol-4-yl)methyl]benzene-κ^3^<i>N</i>:<i>N</i>':<i>N</i>''}tetra-μ~3~-hydroxido-tetracopper(II)] monohydrate]
• Formula: C42 H38 Cu4 N12 O17
• Calculated formula: C42 H38 Cu4 N12 O17
• Title of publication: Construction of (3,8)-connected three-dimensional cobalt(II) and copper(II) coordination polymers with 1,3-bis[(1,2,4-triazol-4-yl)methyl]benzene and benzene-1,3,5-tricarboxylate ligands
• Authors of publication: Zhang, Ya-Qian; Blatov, Vladislav A.; Lv, Xiu-Xiu; Tang, Ding-Yi; Qian, Lin-Lu; Li, Ke; Li, Bao-Long
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• a: 10.9425 ± 0.001 Å
• b: 11.458 ± 0.0009 Å
• c: 11.6193 ± 0.001 Å
• α: 89.524 ± 0.007°
• β: 69.945 ± 0.008°
• γ: 64.669 ± 0.008°
• Cell volume: 1220.4 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223.15 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: 0.0782
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No