Information card for entry 4003059

Structure parameters

• Formula: C17.12 H8 Br Hf1.5 O8
• Calculated formula: C17.125 H8 Br Hf1.5 O8
• Title of publication: Exploring the Role of Hexanuclear Clusters as Lewis Acidic Sites in Isostructural Metal‒Organic Frameworks
• Authors of publication: Lyu, Jiafei; Zhang, Xuan; Li, Peng; Wang, Xingjie; Buru, Cassandra T.; Bai, Peng; Guo, Xianghai; Farha, Omar K.
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 11
• Pages of publication: 4166
• a: 39.768 ± 0.004 Å
• b: 39.768 ± 0.004 Å
• c: 11.9155 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16320 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0349
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No