Information card for entry 4003100

Structure parameters

• Formula: C72 H33 F N6 Ni3 O12
• Calculated formula: C72 H33 F N6 Ni3 O12
• Title of publication: Rational Design of Pore Size and Functionality in a Series of Isoreticular Zwitterionic Metal‒Organic Frameworks
• Authors of publication: Aulakh, Darpandeep; Islamoglu, Timur; Bagundes, Veronica F.; Varghese, Juby R.; Duell, Kyle; Joy, Monu; Teat, Simon J.; Farha, Omar K.; Wriedt, Mario
• Journal of publication: Chemistry of Materials
• Year of publication: 2018
• Journal volume: 30
• Journal issue: 22
• Pages of publication: 8332
• a: 36.379 ± 0.0009 Å
• b: 36.379 ± 0.0009 Å
• c: 36.379 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 48145 ± 2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 217
• Hermann-Mauguin space group symbol: I -4 3 m
• Hall space group symbol: I -4 2 3
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.2223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No