Information card for entry 7226345

Structure parameters

• Formula: C74 H66 Mg3 N12 O28
• Calculated formula: C74 H66 Mg3 N12 O28
• 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: 10.393 ± 0.002 Å
• b: 14.018 ± 0.003 Å
• c: 14.24 ± 0.003 Å
• α: 117.59 ± 0.03°
• β: 93.18 ± 0.03°
• γ: 98.27 ± 0.03°
• Cell volume: 1801.9 ± 0.9 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: 0.065
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1422
• 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: No
• Has Fobs: No