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Information card for entry 2229500
Preview
| Coordinates | 2229500.cif |
|---|---|
| Structure factors | 2229500.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Cyanobenzyl)-3,5-dimethylpyridinium bis(benzene-1,2-dithiolato)nickelate(III) |
|---|---|
| Formula | C27 H23 N2 Ni S4 |
| Calculated formula | C27 H23 N2 Ni S4 |
| SMILES | c12ccccc1S[Ni]1(S2)Sc2ccccc2S1.N#Cc1ccc(cc1)C[n+]1cc(cc(c1)C)C |
| Title of publication | 1-(4-Cyanobenzyl)-3,5-dimethylpyridinium bis(benzene-1,2-dithiolato)nickelate(III) |
| Authors of publication | Dong, Yan-Jie; Kong, Xue-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | m339 |
| a | 7.1517 ± 0.0007 Å |
| b | 12.819 ± 0.0013 Å |
| c | 15.3294 ± 0.0016 Å |
| α | 69.774 ± 0.001° |
| β | 77.74 ± 0.001° |
| γ | 87.721 ± 0.001° |
| Cell volume | 1287.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181216 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/95. |
2229500.cif 2229500.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229500.cif 2229500.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229500.cif 2229500.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229500.cif 2229500.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229500.cif 2229500.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229500.cif 2229500.hkl |
| 17558 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229500 via cif-deposit CGI script. |
2229500.cif |
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Users of the data should acknowledge the original authors of the
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