Information card for entry 1544042

Structure parameters

• Formula: C24 H33 Ca2 N3 O12 S2
• Calculated formula: C24 H33 Ca2 N3 O12 S2
• Title of publication: A regenerative metal‒organic framework for reversible uptake of Cd(ii): from effective adsorption to in situ detection
• Authors of publication: Xue, Hui; Chen, Qihui; Jiang, Feilong; Yuan, Daqiang; Lv, Guangxun; Liang, Linfeng; Liu, Luyao; Hong, Maochun
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5983
• a: 22.6505 ± 0.0006 Å
• b: 11.2352 ± 0.0003 Å
• c: 12.7961 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3256.39 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No