Information card for entry 4001389

Structure parameters

• Common name: CuTHFRe
• Formula: C16 H20 Cl2 Cu7 O28
• Calculated formula: C16 H20 Cl2 Cu7 O28
• Title of publication: Studies of the Mechanism of a Single-Crystal-to-Single-Crystal Reversible Dehydration of a Copper Carboxylate Framework
• Authors of publication: Wang, Xin-Yi; Scancella, Michael; Sevov, Slavi C.
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4506
• a: 14.2238 ± 0.0003 Å
• b: 10.1417 ± 0.0002 Å
• c: 10.5474 ± 0.0003 Å
• α: 90°
• β: 91.795 ± 0.001°
• γ: 90°
• Cell volume: 1520.75 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No