Information card for entry 4517880

Structure parameters

• Formula: C44.33 H22 Ni0.44 O17 Zr3
• Calculated formula: C44 H22 Ni0.44 O17 Zr3
• Title of publication: Insights into the Structure‒Activity Relationships in Metal‒Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation
• Authors of publication: Wang, Xingjie; Zhang, Xuan; Pandharkar, Riddhish; Lyu, Jiafei; Ray, Debmalya; Yang, Ying; Kato, Satoshi; Liu, Jian; Wasson, Megan C.; Islamoglu, Timur; Li, Zhong; Hupp, Joseph T.; Cramer, Christopher J.; Gagliardi, Laura; Farha, Omar K.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 8995 - 9005
• a: 39.4522 ± 0.0006 Å
• b: 39.4522 ± 0.0006 Å
• c: 16.5041 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22246.7 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No