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Information card for entry 2021656
Preview
| Coordinates | 2021656.cif |
|---|---|
| Structure factors | 2021656.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[[bis{μ~3~-4-amino-3,5-bis[3-(pyridin-4-yl)phenyl]-1,2,4-triazole}cadmium(II)] bis(perchlorate) butanone sesquisolvate] |
|---|---|
| Formula | C54 H48 Cd Cl2 N12 O9.5 |
| Calculated formula | C54 H48 Cd Cl2 N12 O9.5 |
| Title of publication | Adsorption behaviour of a CdII‒triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C—H...π interactions |
| Authors of publication | Wang, Jia; You, Tianchao; Wang, Teng; Liu, Qikui; Ma, Jianping; Jin, Guoxia |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 806 |
| a | 15.9167 ± 0.0002 Å |
| b | 15.9167 ± 0.0002 Å |
| c | 21.5498 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5459.5 ± 0.2 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1452 |
| Weighted residual factors for all reflections included in the refinement | 0.1515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215628 (current) | 2019-05-31 | cif/ hkl/ Adding structures of 2021656 via cif-deposit CGI script. |
2021656.cif 2021656.hkl |
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Users of the data should acknowledge the original authors of the
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