Information card for entry 4126001

Structure parameters

• Common name: ZIF-516
• Formula: C195 H77 Br13 N52 Zn13
• Calculated formula: C195 H74 Br13 N52 Zn13
• Title of publication: Principles of Designing Extra-Large Pore Openings and Cages in Zeolitic Imidazolate Frameworks.
• Authors of publication: Yang, Jingjing; Zhang, Yue-Biao; Liu, Qi; Trickett, Christopher A.; Gutiérrez-Puebla, Enrique; Monge, M Ángeles; Cong, Hengjiang; Aldossary, Abdulrahman; Deng, Hexiang; Yaghi, Omar M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 18
• Pages of publication: 6448 - 6455
• a: 29.157 ± 0.003 Å
• b: 29.157 ± 0.003 Å
• c: 69.955 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 59471 ± 12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1191
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.2523
• Weighted residual factors for all reflections included in the refinement: 0.273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No