Information card for entry 4128730

Structure parameters

• Common name: Cu3(BTC)2_28
• Chemical name: catena-[bis(m-benzene-1,3,5-tricarboxylato)-triaqua-tri-copper
• Formula: C18 H6 Cu3 O13
• Calculated formula: C18 H6 Cu3 O12.852
• Title of publication: Electron Density and Dielectric Properties of Highly Porous MOFs: Binding and Mobility of Guest Molecules in Cu₃(BTC)₂ and Zn₃(BTC)₂.
• Authors of publication: Scatena, Rebecca; Guntern, Yannick T.; Macchi, Piero
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 23
• Pages of publication: 9382 - 9390
• a: 26.279 ± 0.0001 Å
• b: 26.279 ± 0.0001 Å
• c: 26.279 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18147.9 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No