Information card for entry 7116117

Structure parameters

• Formula: C36 H34 Cu3 N4 O20
• Calculated formula: C36 H34 Cu3 N4 O20
• Title of publication: A 3D MOF showing unprecedented solvent-induced single-crystal-to-single-crystal transformation and excellent CO2 adsorption selectivity at room temperature
• Authors of publication: Tao Qin; Jun Gong; Junhan Ma; Xin Wang; Yonghua Wang; Yan Xu; Xuan Shen; Dunru Zhu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15886
• a: 15.337 ± 0.0018 Å
• b: 32.832 ± 0.004 Å
• c: 10.1057 ± 0.0012 Å
• α: 90°
• β: 106.549 ± 0.002°
• γ: 90°
• Cell volume: 4877.9 ± 1 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: 0.1069
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2085
• Weighted residual factors for all reflections included in the refinement: 0.2202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No