Information card for entry 7250204

Structure parameters

• Formula: C46 H40 Ca N2 O10
• Calculated formula: C46 H40 Ca N2 O10
• 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: 18.6216 ± 0.0006 Å
• b: 35.2831 ± 0.0008 Å
• c: 10.5028 ± 0.0003 Å
• α: 90°
• β: 120.91 ± 0.003°
• γ: 90°
• Cell volume: 5920.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1423
• Residual factor for significantly intense reflections: 0.1034
• Weighted residual factors for significantly intense reflections: 0.2659
• Weighted residual factors for all reflections included in the refinement: 0.2924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.7293 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No