Information card for entry 7123866

Structure parameters

• Chemical name: [Cu12(btc)4(OMe-bipy)12][ClO4]12
• Formula: C180 H156 Cl3 Cu12 N24 O71
• Calculated formula: C180 H156 Cl3 Cu12 N24 O71
• Title of publication: Design and Synthesis of Capped-Paddlewheel-Based Porous Coordination Cages
• Authors of publication: Lorzing, Gregory; Gosselin, Eric; Lindner, Brian S.; Bhattacharjee, Rameswar; Yap, Glenn; Caratzoulas, Stavros; Bloch, Eric D.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 22.8717 ± 0.0006 Å
• b: 34.9204 ± 0.0009 Å
• c: 36.9964 ± 0.0009 Å
• α: 105.095 ± 0.0011°
• β: 92.9723 ± 0.0011°
• γ: 102.321 ± 0.0014°
• Cell volume: 27690.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2514
• Residual factor for significantly intense reflections: 0.2025
• Weighted residual factors for significantly intense reflections: 0.5258
• Weighted residual factors for all reflections included in the refinement: 0.5821
• Goodness-of-fit parameter for all reflections included in the refinement: 2.42
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No