Information card for entry 7226348

Structure parameters

• Formula: C72.25 H50.25 Br1.2 Cu1.2 N10.55 O26.15 Zn4
• Calculated formula: C70 H45 Br1.2 Cu1.2 N9.8 O25.4 Zn4
• Title of publication: Hydrogen adsorption in azolium and metalated N-heterocyclic carbene containing MOFs
• Authors of publication: Capon, Patrick K.; Burgun, Alexandre; Coghlan, Campbell J.; Crees, Rachel S.; Doonan, Christian J.; Sumby, Christopher J.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 37
• Pages of publication: 7003
• a: 20.889 ± 0.004 Å
• b: 18.004 ± 0.004 Å
• c: 10.913 ± 0.002 Å
• α: 90°
• β: 91.36 ± 0.03°
• γ: 90°
• Cell volume: 4103.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No