Information card for entry 7216863

Structure parameters

• Formula: C10 H8 Ca F4 O6
• Calculated formula: C10 H8 Ca F4 O6
• SMILES: C(c1c(F)c(c(C(=O)[O-])c(c1F)F)F)(=O)[O-].[Ca]([OH]C)[OH]C
• Title of publication: Solvent-mediated assembly of chiral/achiral hydrophilic Ca(ii)-tetrafluoroterephthalate coordination frameworks: 3D chiral water aggregation, structural transformation and selective CO2adsorption
• Authors of publication: Chen, Sheng-Chun; Tian, Feng; Huang, Kun-Lin; Li, Cheng-Peng; Zhong, Jing; He, Ming-Yang; Zhang, Zhi-Hui; Wang, Hong-Ning; Du, Miao; Chen, Qun
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 33
• Pages of publication: 7673
• a: 10.95 ± 0.02 Å
• b: 17.7 ± 0.03 Å
• c: 7.843 ± 0.015 Å
• α: 90°
• β: 102.33 ± 0.04°
• γ: 90°
• Cell volume: 1485 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0796
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No