Information card for entry 7236124

Structure parameters

• Formula: C27 H36.5 N3 Ni1.5 O12.25 P3
• Calculated formula: C27 H27.5 N3 Ni1.5 O12.25 P3
• Title of publication: Kinetic molecular sieving, thermodynamic and structural aspects of gas/vapor sorption on metal organic framework [Ni1.5(4,4′-bipyridine)1.5(H3L)(H2O)3][H2O]7 where H6L = 2,4,6-trimethylbenzene-1,3,5-triyl tris(methylene)triphosphonic acid
• Authors of publication: Zhao, Xuebo; Bell, Jon G.; Tang, Si-Fu; Li, Liangjun; Thomas, K. Mark
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2016
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1353
• a: 18.5126 ± 0.0012 Å
• b: 18.5126 ± 0.0012 Å
• c: 22.922 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7855.7 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 121
• Hermann-Mauguin space group symbol: I -4 2 m
• Hall space group symbol: I -4 2
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No