Information card for entry 4128656

Structure parameters

• Formula: C220 H112 O36 Zr6
• Calculated formula: C220 H112 O35.9964 Zr5.9994
• Title of publication: Ligand-Directed Reticular Synthesis of Catalytically Active Missing Zirconium-Based Metal-Organic Frameworks.
• Authors of publication: Chen, Zhijie; Li, Penghao; Wang, Xingjie; Otake, Ken-Ichi; Zhang, Xuan; Robison, Lee; Atilgan, Ahmet; Islamoglu, Timur; Hall, Morgan G.; Peterson, Gregory W.; Stoddart, J. Fraser; Farha, Omar K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 31
• Pages of publication: 12229 - 12235
• a: 31.678 ± 0.008 Å
• b: 19.591 ± 0.004 Å
• c: 31.774 ± 0.01 Å
• α: 90°
• β: 119.631 ± 0.015°
• γ: 90°
• Cell volume: 17140 ± 8 ų
• Cell temperature: 275 ± 2 K
• Ambient diffraction temperature: 275 ± 2 K
• Number of distinct elements: 4
• 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: 0.186
• Residual factor for significantly intense reflections: 0.1327
• Weighted residual factors for significantly intense reflections: 0.3651
• Weighted residual factors for all reflections included in the refinement: 0.4351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.541
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No