Information card for entry 4003608

Structure parameters

• Formula: C124 H120 F12 O52 S4 Zr12
• Calculated formula: C124 H120 F12 O52 S4 Zr12
• Title of publication: Ligand-Based Phase Control in Porous Zirconium Coordination Cages
• Authors of publication: Gosselin, Eric J.; Decker, Gerald E.; McNichols, Brett W.; Baumann, James E.; Yap, Glenn P. A.; Sellinger, Alan; Bloch, Eric D.
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 35.291 ± 0.003 Å
• b: 17.2056 ± 0.0014 Å
• c: 35.416 ± 0.002 Å
• α: 90°
• β: 117.236 ± 0.004°
• γ: 90°
• Cell volume: 19120 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2168
• Weighted residual factors for all reflections included in the refinement: 0.2295
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No