Information card for entry 7107030

Structure parameters

• Formula: C50 H40 Cd Cl6 N12 O8
• Calculated formula: C50 H40 Cd Cl6 N12 O8
• Title of publication: Reversible adsorption and complete separation of volatile chlorocarbons based on a Cd(II)-triazole MOF in a single-crystal-to-single-crystal fashion
• Authors of publication: Qi-Kui Liu; Jian-Ping Ma; Yu-Bin Dong
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12343
• a: 15.8591 ± 0.0012 Å
• b: 15.8591 ± 0.0012 Å
• c: 21.685 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5454 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No