Information card for entry 7004448

Structure parameters

• Formula: C66 H198 Cu6 N12 O111
• Calculated formula: C66 H84 Cu6 N12 O54
• Title of publication: Subtle structural variation in copper metal-organic frameworks: syntheses, structures, magnetic properties and catalytic behaviour
• Authors of publication: Burrows, Andrew D.; Frost, Christopher G.; Mahon, Mary F.; Winsper, Melanie; Richardson, Christopher; Attfield, J. Paul; Rodgers, Jennifer A.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 47
• Pages of publication: 6788 - 6795
• a: 35.0028 ± 0.0005 Å
• b: 35.0028 ± 0.0005 Å
• c: 10.2067 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10829.8 ± 0.4 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.2971
• Weighted residual factors for all reflections included in the refinement: 0.3148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No