Information card for entry 7230951

Structure parameters

• Formula: C42 H18 O16 Zr3
• Calculated formula: C42 H18 O16 Zr3
• Title of publication: Two interpenetrated metal‒organic frameworks with a slim ethynyl-based ligand: designed for selective gas adsorption and structural tuning
• Authors of publication: Kong, Xiang-Jing; Zhang, Yong-Zheng; He, Tao; Wu, Xue-Qian; Xu, Ming-Ming; Wang, Si-Nan; Xie, Lin-Hua; Li, Jian-Rong
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 39
• Pages of publication: 6018
• a: 25.068 ± 0.005 Å
• b: 42.667 ± 0.002 Å
• c: 13.8078 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14768 ± 3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No