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Information card for entry 2022504
Preview
| Coordinates | 2022504.cif |
|---|---|
| Structure factors | 2022504.hkl |
| Original IUCr paper | HTML |
| Common name | [Ni(abpt)2(NCS)2] |
|---|---|
| Chemical name | Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(thiocyanato-κ<i>N</i>)nickel(II) |
| Formula | C26 H20 N14 Ni S2 |
| Calculated formula | C26 H20 N14 Ni S2 |
| SMILES | C(=N[Ni]12([n]3ccccc3c3[n]1nc(c1ncccc1)n3N)(N=C=S)[n]1ccccc1c1[n]2nc(c2ncccc2)n1N)=S |
| Title of publication | Co(NCS)~2~(abpt)~2~ and Ni(NCS)~2~(abpt)~2~ [abpt is 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]: structural characterization of polymorphs A and B |
| Authors of publication | Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 12 |
| Pages of publication | 777 - 781 |
| a | 11.586 ± 0.0014 Å |
| b | 9.5489 ± 0.0012 Å |
| c | 12.8132 ± 0.0016 Å |
| α | 90° |
| β | 100.806 ± 0.002° |
| γ | 90° |
| Cell volume | 1392.4 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1047 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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 |
|---|---|---|---|
| 271881 (current) | 2022-01-07 | cif/ hkl/ Adding structures of 2022501, 2022502, 2022503, 2022504, 2022505, 2022506 via cif-deposit CGI script. |
2022504.cif 2022504.hkl |
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Users of the data should acknowledge the original authors of the
structural data.