Information card for entry 1550212

Structure parameters

• Formula: C69.5 H32 N2 O36 Zr6
• Calculated formula: C69.4732 H31.9968 N2.0004 O35.9976 Zr5.9994
• Title of publication: Topology and Porosity Control of Metal‒Organic Frameworks through Linker Functionalization
• Authors of publication: Lyu, Jiafei; Zhang, Xuan; Otake, Ken-ichi; Wang, Xingjie; Li, Peng; Li, Zhanyong; Chen, Zhijie; Zhang, Yuanyuan; Wasson, Megan C.; Yang, Ying; Bai, Peng; Guo, Xianghai; Islamoglu, Timur; Farha, Omar K.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 19.6381 ± 0.0009 Å
• b: 12.631 ± 0.0006 Å
• c: 19.6354 ± 0.0009 Å
• α: 90°
• β: 119.994 ± 0.002°
• γ: 90°
• Cell volume: 4218.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 10
• Hermann-Mauguin space group symbol: P 1 2/m 1
• Hall space group symbol: -P 2y
• Residual factor for all reflections: 0.132
• Residual factor for significantly intense reflections: 0.1254
• Weighted residual factors for significantly intense reflections: 0.3343
• Weighted residual factors for all reflections included in the refinement: 0.3384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No