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Information card for entry 2021553
Preview
| Coordinates | 2021553.cif |
|---|---|
| Structure factors | 2021553.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[copper(II)-bis{μ~2~-4-amino-3-(pyridin-2-yl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazole}] bis(perchlorate) monohydrate] |
|---|---|
| Formula | C26 H26 Cl2 Cu N12 O9 S2 |
| Calculated formula | C26 H26 Cl2 Cu N12 O9 S2 |
| SMILES | [Cu]123([n]4ccccc4c4[n]1nc(n4N)SCc1ccncc1)([n]1ccccc1Sc1nnc(n1N)Cc1ccncc1)[n]1ccccc1c1[n]2nc(n1N)SCc1cc[n](cc1)[Cu]1[n]2ccccc2c2[n]1nc(n2N)SCc1cc[n]3cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O |
| Title of publication | The effect of the coordination orientation of N atoms on polymeric structures: synthesis and characterization of one- and two-dimensional Cu^II^ coordination polymers based on 4-amino-3-(pyridin-2-yl)-5-[(pyridin-3-ylmethyl)sulfanyl]-1,2,4-triazole |
| Authors of publication | Zhu, Guiying; Lu, Yang; Jin, Guoxia; Ji, Xuan; Ma, Jianping |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 443 - 450 |
| a | 9.6589 ± 0.0003 Å |
| b | 23.1463 ± 0.0005 Å |
| c | 15.5643 ± 0.0004 Å |
| α | 90° |
| β | 104.305 ± 0.003° |
| γ | 90° |
| Cell volume | 3371.79 ± 0.16 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.077 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.1657 |
| Weighted residual factors for all reflections included in the refinement | 0.1821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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 |
|---|---|---|---|
| 214917 (current) | 2019-05-03 | cif/ Updating files of 2021552, 2021553, 2021554 Original log message: Adding full bibliography for 2021552--2021554.cif. |
2021553.cif 2021553.hkl |
| 214338 | 2019-03-26 | cif/ hkl/ Adding structures of 2021552, 2021553, 2021554 via cif-deposit CGI script. |
2021553.cif 2021553.hkl |
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