Information card for entry 1550213

Structure parameters

• Formula: C69 H32 Br4 O32 Zr6
• Calculated formula: C69 H32 Br4 O32 Zr6
• 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: 39.5745 ± 0.0012 Å
• b: 39.5745 ± 0.0012 Å
• c: 12.1936 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16538.4 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.07 K
• Number of distinct elements: 5
• Space group number: 191
• Hermann-Mauguin space group symbol: P 6/m m m
• Hall space group symbol: -P 6 2
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No