Information card for entry 4003605

Structure parameters

• Formula: C57 H52 F6 O27 S2 Zr6
• Calculated formula: C57 H52 F6 O27 S2 Zr6
• 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: 12.8761 ± 0.0004 Å
• b: 16.5123 ± 0.0005 Å
• c: 18.537 ± 0.0006 Å
• α: 102.277 ± 0.002°
• β: 104.442 ± 0.002°
• γ: 97.331 ± 0.002°
• Cell volume: 3660.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No