Information card for entry 4333935

Structure parameters

• Formula: C16 H20 Br2 Cu2 N12 O4 S
• Calculated formula: C16 H20 Br2 Cu2 N12 O4 S
• Title of publication: Effects of Solvation on the Framework of a Breathing Copper MOF Employing a Semirigid Linker
• Authors of publication: Christopher R. Murdock; Zheng Lu; David M. Jenkins
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2182 - 2187
• a: 12.813 ± 0.006 Å
• b: 18.557 ± 0.008 Å
• c: 7.259 ± 0.003 Å
• α: 90°
• β: 111.973 ± 0.005°
• γ: 90°
• Cell volume: 1600.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1366
• Residual factor for significantly intense reflections: 0.1148
• Weighted residual factors for significantly intense reflections: 0.3305
• Weighted residual factors for all reflections included in the refinement: 0.3534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.465
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No