Information card for entry 4123341

Structure parameters

• Formula: C66 H36 N6 Ni3 O16
• Calculated formula: C66 H36 N6 Ni3 O16
• Title of publication: Pore space partition by symmetry-matching regulated ligand insertion and dramatic tuning on carbon dioxide uptake.
• Authors of publication: Zhao, Xiang; Bu, Xianhui; Zhai, Quan-Guo; Tran, Huy; Feng, Pingyun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 4
• Pages of publication: 1396 - 1399
• a: 20.6087 ± 0.0002 Å
• b: 20.6087 ± 0.0002 Å
• c: 22.7238 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8358.2 ± 0.2 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 5
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.1247
• Residual factor for significantly intense reflections: 0.1058
• Weighted residual factors for significantly intense reflections: 0.3364
• Weighted residual factors for all reflections included in the refinement: 0.3604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.592
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No