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Information card for entry 2021554
Preview
| Coordinates | 2021554.cif |
|---|---|
| Structure factors | 2021554.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}] dinitrate methanol disolvate] |
|---|---|
| Formula | C28 H32 Cu N14 O8 S2 |
| Calculated formula | C28 H32 Cu N14 O8 S2 |
| SMILES | [Cu]12([n]3ccc(CSc4nnc(n4N)c4ncccc4)cc3)([n]3ccccc3c3[n]1nc(n3N)SCc1ccncc1)([n]1ccc(CSc3n[n]4[Cu]5[n]6ccccc6c4n3N)cc1)[n]1ccccc1c1[n]2nc(n1N)SCc1cc[n]5cc1.CO.CO.N(=O)(=O)[O-].N(=O)(=O)[O-].CO.CO.N(=O)(=O)[O-].N(=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 | 9.5651 ± 0.0005 Å |
| b | 12.6688 ± 0.0006 Å |
| c | 15.2716 ± 0.0006 Å |
| α | 85.727 ± 0.004° |
| β | 80.36 ± 0.004° |
| γ | 76.734 ± 0.004° |
| Cell volume | 1774.51 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0624 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2021554.cif 2021554.hkl |
| 214338 | 2019-03-26 | cif/ hkl/ Adding structures of 2021552, 2021553, 2021554 via cif-deposit CGI script. |
2021554.cif 2021554.hkl |
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