Information card for entry 4002879

Structure parameters

• Formula: C60 H60 Cu3 O18 P6
• Calculated formula: C60 H60 Cu3 O18 P6
• Title of publication: Computational and Experimental Assessment of CO2 Uptake in Phosphonate Monoester Metal‒Organic Frameworks
• Authors of publication: Gelfand, Benjamin S.; Huynh, Racheal P. S.; Collins, Sean P.; Woo, Tom K.; Shimizu, George K. H.
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 29
• Journal issue: 24
• Pages of publication: 10469
• a: 5.039 ± 0.001 Å
• b: 27.642 ± 0.006 Å
• c: 23.662 ± 0.005 Å
• α: 90°
• β: 94.95 ± 0.03°
• γ: 90°
• Cell volume: 3283.5 ± 1.2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No