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Information card for entry 2234384
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| Coordinates | 2234384.cif |
|---|---|
| Structure factors | 2234384.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,5-Dimethyl-1-(4-nitrobenzyl)pyridinium bis(benzene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(III) |
|---|---|
| Formula | C26 H23 N2 Ni O2 S4 |
| Calculated formula | C26 H23 N2 Ni O2 S4 |
| SMILES | N(=O)(=O)c1ccc(cc1)C[n+]1cc(cc(c1)C)C.[Ni]12(Sc3c(cccc3)S1)Sc1ccccc1S2 |
| Title of publication | 3,5-Dimethyl-1-(4-nitrobenzyl)pyridinium bis(benzene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(III) |
| Authors of publication | Liu, Guang-Xiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | m407 |
| a | 7.6114 ± 0.0014 Å |
| b | 12.01 ± 0.002 Å |
| c | 15.317 ± 0.003 Å |
| α | 84.546 ± 0.003° |
| β | 85.927 ± 0.002° |
| γ | 72.435 ± 0.003° |
| Cell volume | 1327.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.105 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.0601 |
| Weighted residual factors for all reflections included in the refinement | 0.0692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181265 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/43. |
2234384.cif 2234384.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234384.cif 2234384.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234384.cif 2234384.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. | 2234384.cif 2234384.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234384.cif 2234384.hkl |
| 55657 | 2012-05-05 | cif/ Adding structures of 2234384 via cif-deposit CGI script. |
2234384.cif |
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Users of the data should acknowledge the original authors of the
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