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Information card for entry 2228678
Preview
| Coordinates | 2228678.cif |
|---|---|
| Structure factors | 2228678.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[1-(3-cyanobenzyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II) |
|---|---|
| Formula | C34 H22 N8 Ni S4 |
| Calculated formula | C34 H22 N8 Ni S4 |
| SMILES | C(#N)c1cccc(c1)C[n+]1ccccc1.[Ni]12(SC(=C(C#N)S1)C#N)SC(=C(C#N)S2)C#N.C(#N)c1cccc(c1)C[n+]1ccccc1 |
| Title of publication | Bis[1-(3-cyanobenzyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II) |
| Authors of publication | Xian, Hua; Duan, Hai-Bao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | m70 |
| a | 11.633 ± 0.003 Å |
| b | 8.709 ± 0.002 Å |
| c | 16.692 ± 0.004 Å |
| α | 90° |
| β | 91.278 ± 0.005° |
| γ | 90° |
| Cell volume | 1690.7 ± 0.7 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 | 0.1194 |
| Residual factor for significantly intense reflections | 0.0756 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.176 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (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 2/22/86. |
2228678.cif 2228678.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. |
2228678.cif 2228678.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228678.cif 2228678.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. | 2228678.cif 2228678.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228678.cif 2228678.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228678.cif 2228678.hkl |
| 9810 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228678 via cif-deposit CGI script. |
2228678.cif |
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Users of the data should acknowledge the original authors of the
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