Information card for entry 7127962

Structure parameters

• Formula: C100 H84 Cu4 N12 O20
• Calculated formula: C100 H84 Cu4 N12 O20
• Title of publication: Self-sorting of porous Cu₄L₂L'₂ metal-organic cages composed of isomerisable ligands.
• Authors of publication: Markwell-Heys, Adrian W; Schneider, Matthew L.; Madridejos, Jenica Marie L.; Metha, Gregory F.; Bloch, Witold M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 23
• Pages of publication: 2915 - 2918
• a: 10.959 ± 0.002 Å
• b: 14.077 ± 0.003 Å
• c: 19.406 ± 0.004 Å
• α: 106.27 ± 0.03°
• β: 91.83 ± 0.03°
• γ: 101.78 ± 0.03°
• Cell volume: 2800.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No