Information card for entry 8106041

Structure parameters

• Formula: C21 H22 N6 Ni O6
• Calculated formula: C21 H22 N6 Ni O6
• Title of publication: Crystal structure of catena-poly[diaqua-(μ2-5-methylisophthalato-κ2 O:O′)(μ2-1,4-bis((1H-1,2,4-triazol-1-yl)methyl)benzene-κ2 N:N′)], NiC21H22O6N6
• Authors of publication: Hui, Guo; Xin-Hong, Chang; Hao-Yue, Qin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 1
• Pages of publication: 55 - 56
• a: 18.214 ± 0.003 Å
• b: 20.934 ± 0.003 Å
• c: 5.5296 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2108.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No