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Information card for entry 2236144
Preview
| Coordinates | 2236144.cif |
|---|---|
| Structure factors | 2236144.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[1-(ethoxycarbonylmethyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II) |
|---|---|
| Formula | C26 H24 N6 Ni O4 S4 |
| Calculated formula | C26 H24 N6 Ni O4 S4 |
| SMILES | c1cccc[n+]1CC(=O)OCC.c1cccc[n+]1CC(=O)OCC.C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N |
| Title of publication | Bis[1-(ethoxycarbonylmethyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II) |
| Authors of publication | Ren, Tian-li; Yang, Cheng-jian; Fang, De-yu; Shi, Guo-xun; Zhu, Xue |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m1151 |
| a | 9.486 ± 0.002 Å |
| b | 19.542 ± 0.005 Å |
| c | 17.635 ± 0.004 Å |
| α | 90° |
| β | 104.803 ± 0.004° |
| γ | 90° |
| Cell volume | 3160.6 ± 1.3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0554 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181283 (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 2/23/61. |
2236144.cif 2236144.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. |
2236144.cif 2236144.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236144.cif 2236144.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. | 2236144.cif 2236144.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236144.cif 2236144.hkl |
| 69688 | 2012-12-21 | cif/ Adding structures of 2236144 via cif-deposit CGI script. |
2236144.cif |
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Users of the data should acknowledge the original authors of the
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