Information card for entry 7101740

Structure parameters

• Formula: C71.4 H67.6 N7.8 Ni3 O17.8
• Calculated formula: C57 H33 N3 Ni3 O13
• Title of publication: Twelve-connected porous metal-organic frameworks with high H(2) adsorption.
• Authors of publication: Jia, Junhua; Lin, Xiang; Wilson, Claire; Blake, Alexander J; Champness, Neil R; Hubberstey, Peter; Walker, Gavin; Cussen, Edmund J; Schröder, Martin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 8
• Pages of publication: 840 - 842
• a: 18.9996 ± 0.0016 Å
• b: 18.9996 ± 0.0016 Å
• c: 45.997 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14380 ± 7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No