Information card for entry 1576255

Structure parameters

• Formula: C123.926 H84.368 Cu18 O85.98
• Calculated formula: C123.926 H84.3676 Cu18 O85.9801
• Title of publication: A flexible copper MOF as a carboxylate-specific crystalline sponge for structure solution using X-ray and electron diffraction.
• Authors of publication: Main, Russell; Rainer, Daniel N.; Bauzá, Marta; Ettlinger, Romy; Kelly, Nicole L.; Coles, Simon; Ashbrook, Sharon Elizabeth; Morris, Russell
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 18.907 ± 0.003 Å
• b: 19.2786 ± 0.0015 Å
• c: 40.468 ± 0.002 Å
• α: 90°
• β: 98.932 ± 0.009°
• γ: 90°
• Cell volume: 14572 ± 3 ų
• Cell temperature: 175 ± 5 K
• Ambient diffraction temperature: 175 ± 5 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.316
• Residual factor for significantly intense reflections: 0.2282
• Weighted residual factors for significantly intense reflections: 0.4729
• Weighted residual factors for all reflections included in the refinement: 0.5275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3107
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No