Information card for entry 4002050

Structure parameters

• Common name: [Cu3(BTC)2]+H2O
• Formula: C18 H7.5 Cu3 O12.75
• Calculated formula: C18 H7.62 Cu3 O12.807
• Title of publication: Guest Adsorption in the Nanoporous Metal‒Organic Framework Cu3(1,3,5-Benzenetricarboxylate)2: CombinedIn SituX-ray Diffraction and Vapor Sorption
• Authors of publication: Peterson, Vanessa K.; Southon, Peter D.; Halder, Gregory J.; Price, David J.; Bevitt, Joseph J.; Kepert, Cameron J.
• Journal of publication: Chemistry of Materials
• Year of publication: 2014
• Journal volume: 26
• Journal issue: 16
• Pages of publication: 4712
• a: 26.3048 ± 0.0007 Å
• b: 26.3048 ± 0.0007 Å
• c: 26.3048 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18201.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No