Information card for entry 4333934

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: 7.26 ± 0.016 Å
• b: 11.77 ± 0.03 Å
• c: 13.15 ± 0.03 Å
• α: 74.55 ± 0.03°
• β: 76.47 ± 0.03°
• γ: 76.55 ± 0.03°
• Cell volume: 1035 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2125
• Residual factor for significantly intense reflections: 0.1711
• Weighted residual factors for significantly intense reflections: 0.3766
• Weighted residual factors for all reflections included in the refinement: 0.4152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No