Information card for entry 4128655

Structure parameters

• Formula: C88.5 H45.2 O36 Zr6
• Calculated formula: C88.544 H45.184 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: 21.6317 ± 0.001 Å
• b: 12.2815 ± 0.0005 Å
• c: 21.6273 ± 0.001 Å
• α: 90°
• β: 119.975 ± 0.002°
• γ: 90°
• Cell volume: 4977.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1602
• Residual factor for significantly intense reflections: 0.1328
• Weighted residual factors for significantly intense reflections: 0.3947
• Weighted residual factors for all reflections included in the refinement: 0.4298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.748
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No