Information card for entry 7063226

Structure parameters

• Common name: Ni-bodc-tpt
• Chemical name: Ni-bodc-tpt
• Formula: C48 H48 N6 Ni3 O13
• Calculated formula: C48 H48 N6 Ni3 O13
• Title of publication: A pacs-type metal–organic framework with high adsorption capacity for inverse C2H6/C2H4 separation
• Authors of publication: Zhang, Kuo; Pang, Jing-Jing; Lian, Xin; Song, Zi-Han; Yuan, Yue-Chao; Huang, Hongliang; Yao, Zhao-Quan; Xu, Jian
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 23
• Pages of publication: 10577 - 10583
• a: 16.7926 ± 0.0006 Å
• b: 16.7926 ± 0.0006 Å
• c: 14.6396 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3575.2 ± 0.3 ų
• Cell temperature: 210 ± 90 K
• Ambient diffraction temperature: 210 ± 90 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: 0.078
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.2075
• Weighted residual factors for all reflections included in the refinement: 0.2255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No