Information card for entry 4500733

Structure parameters

• Formula: C93 H125 F6 N21 Ni3 O16
• Calculated formula: C93 H125 F6 N21 Ni3 O16
• Title of publication: Unprecedented Tuning of Structures and Gas Sorption Properties of Two 2D Nickel Metal−Organic Frameworks via Altering the Positions of Fluorine Atoms in Azamacrocyclic Ligands
• Authors of publication: Meng, Xian-Rui; Zhong, Di-Chang; Jiang, Long; Li, Huan-Yong; Lu, Tong-Bu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 2020
• a: 16.5659 ± 0.0006 Å
• b: 17.3791 ± 0.0005 Å
• c: 18.8432 ± 0.0006 Å
• α: 112.489 ± 0.003°
• β: 92.471 ± 0.003°
• γ: 102.115 ± 0.003°
• Cell volume: 4854.8 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No