Information card for entry 4003602

Structure parameters

• Formula: C108 H112 Cl2 N4 O24 Zr6
• Calculated formula: C108 H112 Cl2 N4 O24 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: 22.921 ± 0.003 Å
• b: 16.858 ± 0.002 Å
• c: 31.905 ± 0.004 Å
• α: 90°
• β: 102.424 ± 0.005°
• γ: 90°
• Cell volume: 12039 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No