Information card for entry 7250205

Structure parameters

• Formula: C114 H78 Ca5 O43.8
• Calculated formula: C114 H78 Ca5 O43.8
• Title of publication: Structural variety in calcium metal–organic frameworks with a tetratopic carboxylate ligand
• Authors of publication: Zhao, Baiwen; Clarkson, Guy J.; Liu, Jie; Le, Thi Huong; Marrot, Jérôme; Millange, Franck; Frigoli, Michel; Walton, Richard I.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 18
• Pages of publication: 2830 - 2840
• a: 11.0429 ± 0.0004 Å
• b: 14.6332 ± 0.0005 Å
• c: 18.2349 ± 0.0004 Å
• α: 99.017 ± 0.002°
• β: 91.928 ± 0.002°
• γ: 99.224 ± 0.003°
• Cell volume: 2867.36 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No