Information card for entry 7004449

Structure parameters

• Formula: C14.5 H20.5 Cu N1.5 O6.5 S
• Calculated formula: C10 H3 Cu O5 S
• 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: 18.559 ± 0.0003 Å
• b: 18.559 ± 0.0003 Å
• c: 10.98 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3275.23 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 164
• Hermann-Mauguin space group symbol: P -3 m 1
• Hall space group symbol: -P 3 2"
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No