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Information card for entry 2022999
Preview
| Coordinates | 2022999.cif |
|---|---|
| Structure factors | 2022999.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[aquabis(pyridine-κ<i>N</i>)cadmium(II)]-μ~2~-4,4'-(1<i>H</i>-1,2,4-triazole-3,5-diyl)dibenzoato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''] 4.5-hydrate] |
|---|---|
| Formula | C26 H30 Cd N5 O9.5 |
| Calculated formula | C26 H30 Cd N5 O9.5 |
| Title of publication | Synthesis and crystal structure of a cadmium(II) coordination polymer based on 4,4'-(1<i>H</i>-1,2,4-triazole-3,5-di-yl)dibenzoate. |
| Authors of publication | Popovych, Anastasiia M.; Tsymbal, Liudmyla V.; Khomenko, Dmytro M.; Bargan, Alexandra; Lampeka, Yaroslaw D.; Lampeka, Rostislav D. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 2 |
| Pages of publication | 128 - 132 |
| a | 8.1674 ± 0.0005 Å |
| b | 12.3033 ± 0.0006 Å |
| c | 15.4877 ± 0.0008 Å |
| α | 75.226 ± 0.005° |
| β | 86.412 ± 0.004° |
| γ | 75.346 ± 0.005° |
| Cell volume | 1455.89 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0758 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290324 (current) | 2024-03-05 | cif/ Updating files of 2022999 Original log message: Adding full bibliography for 2022999.cif. |
2022999.cif 2022999.hkl |
| 289006 | 2024-01-10 | cif/ hkl/ Adding structures of 2022999 via cif-deposit CGI script. |
2022999.cif 2022999.hkl |
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Users of the data should acknowledge the original authors of the
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