Information card for entry 1514151

Structure parameters

• Formula: C34.5 H36 Cu3 O22.5
• Calculated formula: C33 H30 Cu3 O21
• Title of publication: The effect of pressure on the post-synthetic modification of a nanoporous metal-organic framework.
• Authors of publication: McKellar, Scott C.; Graham, Alexander J.; Allan, David R.; Mohideen, M Infas H; Morris, Russell E.; Moggach, Stephen A.
• Journal of publication: Nanoscale
• Year of publication: 2014
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4163 - 4173
• a: 18.695 ± 0.003 Å
• b: 18.695 ± 0.003 Å
• c: 6.9489 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2103.3 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.116
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for all reflections: 0.1452
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No