Information card for entry 4003600

Structure parameters

• Formula: C120 H120 Cl4 O40 Zr12
• Calculated formula: C120 H120 Cl4.0002 O40 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: 36.587 ± 0.004 Å
• b: 36.587 ± 0.004 Å
• c: 36.587 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 48976 ± 9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No