Information card for entry 1550667

Structure parameters

• Formula: C40 H22 N2 O16 Zr3
• Calculated formula: C40 H22 N2 O16 Zr3
• Title of publication: Constructing New Metal-Organic Frameworks with Complicated Ligands Generated from “One-Pot” In Situ Reactions
• Authors of publication: Kong, Xiang-Jing; He, Tao; Zhang, Yongzheng; Wu, Xue-Qian; Wang, Si-Nan; Xu, Ming-Ming; Si, Guang-Rui; Li, Jian-Rong Jeff
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 35.346 ± 0.002 Å
• b: 18.477 ± 0.004 Å
• c: 18.0998 ± 0.0012 Å
• α: 90°
• β: 92.956 ± 0.007°
• γ: 90°
• Cell volume: 11805 ± 3 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1846
• Residual factor for significantly intense reflections: 0.1305
• Weighted residual factors for significantly intense reflections: 0.3114
• Weighted residual factors for all reflections included in the refinement: 0.3681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No