Information card for entry 1567977

Structure parameters

• Chemical name: SNNU-313-Cl
• Formula: C6 H8 Cl Cu2 N3
• Calculated formula: C6 H8 Cl Cu2 N3
• Title of publication: Rational regulation of acetylene adsorption and separation for ultra-microporous copper-1,2,4-triazolate frameworks by halogen hydrogen bonds
• Authors of publication: Li, Haipeng; Dou, Zhao-Di; Xiao, Yi; Fan, Guan-Jiang; Pan, Dong-Chen; Hu, Mancheng; Zhai, Quan-Guo
• Journal of publication: Nanoscale
• Year of publication: 2022
• a: 16.0496 ± 0.0006 Å
• b: 16.0496 ± 0.0006 Å
• c: 20.19 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5200.7 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2407
• Weighted residual factors for all reflections included in the refinement: 0.2468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No