Information card for entry 7122607

Structure parameters

• Formula: C208 H224 N64 Ni16 O64
• Calculated formula: C208 H224 N64 Ni16 O64
• Title of publication: 3D Porous Metal‒Organic Framework for Selective Adsorption of Methane over Dinitrogen under Ambient Pressure
• Authors of publication: Kivi, Charlie Eric William; Gelfand, Benjamin Sidney; Dureckova, Hana; Ho, Ha T. K.; Ma, Cindy; Shimizu, George K. H.; Woo, Tom; Song, Datong
• Journal of publication: Chemical Communications
• Year of publication: 2018
• a: 19.5487 ± 0.0006 Å
• b: 19.5487 ± 0.0006 Å
• c: 29.8878 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11421.7 ± 0.8 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1465
• Residual factor for significantly intense reflections: 0.1251
• Weighted residual factors for significantly intense reflections: 0.2796
• Weighted residual factors for all reflections included in the refinement: 0.2906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No