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Information card for entry 4310238
Preview
| Coordinates | 4310238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H72 F6 N4 Ni S4 |
|---|---|
| Calculated formula | C40 H72 F6 N4 Ni S4 |
| SMILES | [Ni]12(SC(=C(S1)C(F)(F)F)C#N)SC(=C(S2)C#N)C(F)(F)F.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Between Ni(mnt)2 and Ni(tfd)2i Dithiolene Complexes: the Unsymmetrical 2-(Trifluoromethyl)acrylonitrile-1,2-dithiolate and Its Nickel Complexes |
| Authors of publication | Olivier Jeannin; Jacques Delaunay; Frédéric Barrière; Marc Fourmigué |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 9763 - 9770 |
| a | 15.1833 ± 0.0011 Å |
| b | 21.88 ± 0.0014 Å |
| c | 15.5033 ± 0.001 Å |
| α | 90° |
| β | 112.44 ± 0.007° |
| γ | 90° |
| Cell volume | 4760.4 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0759 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.854 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4310238.cif |
| 179141 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/02. |
4310238.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310238.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310238.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4310238.cif |
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Users of the data should acknowledge the original authors of the
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