Information card for entry 7226347

Structure parameters

• Formula: C72.5 H60.5 Mn3 N11.5 O26.5
• Calculated formula: C68 H50 Mn3 N8 O19
• 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: 11.014 ± 0.002 Å
• b: 13.053 ± 0.003 Å
• c: 14.145 ± 0.003 Å
• α: 63.88 ± 0.03°
• β: 79.87 ± 0.03°
• γ: 89.57 ± 0.03°
• Cell volume: 1791.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2133
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No