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Information card for entry 4505751
Preview
| Coordinates | 4505751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ni(CNedt)2, Me3NH |
|---|---|
| Chemical name | bis(1-cyano-1,2-ethylenedithiolato)nickelate trimethylammonium |
| Formula | C9 H12 N3 Ni S4 |
| Calculated formula | C9 H12 N3 Ni S4 |
| SMILES | [Ni]12(SC=C(S1)C#N)SC(=CS2)C#N.[NH+](C)(C)C |
| Title of publication | Bifurcated Hydrogen Bonds as a Key Feature in the Solid State Organization of Paramagnetic Dithiolene Complexes |
| Authors of publication | Fourmigué, Marc; Mézière, Cécile; Dolou, Sébastien |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 5 |
| Pages of publication | 805 |
| a | 8.9923 ± 0.0008 Å |
| b | 15.603 ± 0.0019 Å |
| c | 10.8481 ± 0.001 Å |
| α | 90° |
| β | 112.439 ± 0.01° |
| γ | 90° |
| Cell volume | 1406.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0798 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections included in the refinement | 0.0464 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.723 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179593 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57. |
4505751.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505751.cif |
| 53734 | 2012-04-20 | cif/ Adding structures of 4505748, 4505749, 4505750, 4505751, 4505752 via cif-deposit CGI script. |
4505751.cif |
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Users of the data should acknowledge the original authors of the
structural data.