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Information card for entry 2022462
Preview
| Coordinates | 2022462.cif |
|---|---|
| Structure factors | 2022462.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dichloridobis(4-{[3-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^]methyl}benzoic acid)copper(II) methanol sesquisolvate hemihydrate |
|---|---|
| Formula | C31.5 H29 Cl2 Cu N6 O6 |
| Calculated formula | C31.5 H29 Cl2 Cu N6 O6 |
| Title of publication | Synthesis, structure and <i>in vitro</i> biological properties of a new copper(II) complex with 4-{[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]methyl}benzoic acid |
| Authors of publication | Li, Xinhua; Niu, Mengyuan; Wang, Ai; Lu, Liping; Englert, Ulli; Feng, Sisi; Zhang, Lizhen; Yuan, Caixia |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 10 |
| Pages of publication | 641 - 648 |
| a | 8.4226 ± 0.0005 Å |
| b | 13.4978 ± 0.0008 Å |
| c | 15.206 ± 0.0008 Å |
| α | 74.26 ± 0.002° |
| β | 82.358 ± 0.002° |
| γ | 75.781 ± 0.002° |
| Cell volume | 1608.84 ± 0.16 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0839 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271915 (current) | 2022-01-07 | cif/ Updating files of 2022462 Original log message: Adding full bibliography for 2022462.cif. |
2022462.cif 2022462.hkl |
| 269336 | 2021-09-28 | cif/ hkl/ Adding structures of 2022462 via cif-deposit CGI script. |
2022462.cif 2022462.hkl |
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Users of the data should acknowledge the original authors of the
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