Information card for entry 4132747

Structure parameters

• Formula: C108 H52 F24 O32 Zr6
• Calculated formula: C108 H52 F24 O32 Zr6
• Title of publication: Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization.
• Authors of publication: Liu, Jian; Ye, Jingyun; Li, Zhanyong; Otake, Ken-Ichi; Liao, Yijun; Peters, Aaron W.; Noh, Hyunho; Truhlar, Donald G.; Gagliardi, Laura; Cramer, Christopher J.; Farha, Omar K.; Hupp, Joseph T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 36
• Pages of publication: 11174 - 11178
• a: 39.341 ± 0.003 Å
• b: 39.341 ± 0.003 Å
• c: 16.4692 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22075 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1141
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No