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Information card for entry 2108136
Preview
| Coordinates | 2108136.cif |
|---|---|
| Structure factors | 2108136.hkl |
| Original paper (by DOI) | HTML |
| Formula | C13 H6 Cu N5 S4 |
|---|---|
| Calculated formula | C13 H6 Cu N5 S4 |
| SMILES | [Cu]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[nH+]1ccccc1 |
| Title of publication | Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand |
| Authors of publication | Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 634 - 642 |
| a | 17.418 ± 0.004 Å |
| b | 6.1838 ± 0.0012 Å |
| c | 18.165 ± 0.004 Å |
| α | 90° |
| β | 126.93 ± 0.03° |
| γ | 90° |
| Cell volume | 1564 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0687 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0654 |
| Weighted residual factors for all reflections included in the refinement | 0.0748 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199401 (current) | 2017-07-29 | cif/ hkl/ Adding structures of 2108133, 2108134, 2108135, 2108136, 2108137, 2108138 via cif-deposit CGI script. |
2108136.cif 2108136.hkl |
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Users of the data should acknowledge the original authors of the
structural data.