Information card for entry 4128657

Structure parameters

• Formula: C198 H114 O36 Zr6
• Calculated formula: C198 H114 O35.997 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: 28.13 ± 0.003 Å
• b: 16.7348 ± 0.0018 Å
• c: 28.174 ± 0.003 Å
• α: 90°
• β: 120.036 ± 0.004°
• γ: 90°
• Cell volume: 11482 ± 2 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: 0.1876
• Residual factor for significantly intense reflections: 0.1259
• Weighted residual factors for significantly intense reflections: 0.341
• Weighted residual factors for all reflections included in the refinement: 0.3909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No