Information card for entry 4124177

Structure parameters

• Formula: C96 H52 Br12 O32 Zr6
• Calculated formula: C96 H48 Br12 O32 Zr6
• Title of publication: Single-Crystal to Single-Crystal Mechanical Contraction of Metal-Organic Frameworks through Stereoselective Postsynthetic Bromination.
• Authors of publication: Marshall, Ross J.; Griffin, Sarah L.; Wilson, Claire; Forgan, Ross S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 30
• Pages of publication: 9527 - 9530
• a: 29.861 ± 0.002 Å
• b: 29.861 ± 0.002 Å
• c: 29.861 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26626 ± 3 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: 0.0973
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2123
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No