Information card for entry 7038635

Structure parameters

• Formula: C96 H64 Br12 O32 Zr6
• Calculated formula: C96 H48 Br12 O32 Zr6
• Title of publication: Postsynthetic bromination of UiO-66 analogues: altering linker flexibility and mechanical compliance.
• Authors of publication: Marshall, Ross J.; Richards, Tom; Hobday, Claire L.; Murphie, Colin F.; Wilson, Claire; Moggach, Stephen A.; Bennett, Thomas D.; Forgan, Ross S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 10
• Pages of publication: 4132 - 4135
• a: 29.7685 ± 0.0008 Å
• b: 29.7685 ± 0.0008 Å
• c: 29.7685 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26379.8 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0903
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2562
• Weighted residual factors for all reflections included in the refinement: 0.2677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No