Information card for entry 4512074

Structure parameters

• Common name: UiO-66
• Chemical name: Zr(IV) terephthalate metal-organic framework
• Formula: C34.32 H17.14 O32.02 Zr6
• Calculated formula: C34.272 H17.136 O32 Zr6
• Title of publication: Detailed Structure Analysis of Atomic Positions and Defects in Zirconium Metal‒Organic Frameworks
• Authors of publication: Øien, Sigurd; Wragg, David; Reinsch, Helge; Svelle, Stian; Bordiga, Silvia; Lamberti, Carlo; Lillerud, Karl Petter
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5370
• a: 20.7465 ± 0.0002 Å
• b: 20.7465 ± 0.0002 Å
• c: 20.7465 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8929.65 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0207
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.76 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No