Information card for entry 7115696

Structure parameters

• Formula: C68 H40 Cu2 N8 O17 Zn4
• Calculated formula: C68 H40 Cu2 N8 O17 Zn4
• Title of publication: A 3-D diamondoid MOF catalyst based on in situ generated [Cu(L)2] N-heterocyclic carbene (NHC) linkers: hydroboration of CO2
• Authors of publication: Alexandre Burgun; Rachel S. Crees; Marcus L. Cole; Christian J. Doonan; Christopher J. Sumby
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 11760
• a: 28.1305 ± 0.0009 Å
• b: 26.1877 ± 0.0008 Å
• c: 28.1745 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20755.4 ± 1.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.1921
• Residual factor for significantly intense reflections: 0.123
• Weighted residual factors for significantly intense reflections: 0.3462
• Weighted residual factors for all reflections included in the refinement: 0.3724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No