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Information card for entry 2022992
Preview
| Coordinates | 2022992.cif |
|---|---|
| Structure factors | 2022992.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(5-methyl-1<i>H</i>-1,2,4-triazole-3-carboxylato)copper(II) |
|---|---|
| Formula | C8 H12 Cu N6 O6 |
| Calculated formula | C8 H12 Cu N6 O6 |
| Title of publication | Crystal structure and Hirshfeld-surface analysis of di-aqua-bis-(5-methyl-1<i>H</i>-1,2,4-triazole-3-carboxyl-ato)copper(II). |
| Authors of publication | Petrenko, Yuliia P.; Vynohradov, Oleksandr S.; Khomenko, Dmytro M.; Doroshchuk, Roman O.; Raspertova, Ilona V.; Shova, Sergiu; Lampeka, Rostyslav D. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 1 |
| Pages of publication | 54 - 57 |
| a | 6.8465 ± 0.0004 Å |
| b | 7.1097 ± 0.0007 Å |
| c | 7.209 ± 0.0005 Å |
| α | 79.267 ± 0.007° |
| β | 83.193 ± 0.006° |
| γ | 64.076 ± 0.008° |
| Cell volume | 309.8 ± 0.05 Å3 |
| Cell temperature | 200 ± 0.1 K |
| Ambient diffraction temperature | 200 ± 0.1 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 | 0.0246 |
| Residual factor for significantly intense reflections | 0.0243 |
| Weighted residual factors for significantly intense reflections | 0.0621 |
| Weighted residual factors for all reflections included in the refinement | 0.0624 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289693 (current) | 2024-02-05 | cif/ Updating files of 2022992 Original log message: Adding full bibliography for 2022992.cif. |
2022992.cif 2022992.hkl |
| 288527 | 2023-12-23 | cif/ hkl/ Adding structures of 2022992 via cif-deposit CGI script. |
2022992.cif 2022992.hkl |
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Users of the data should acknowledge the original authors of the
structural data.