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Information card for entry 2232931
Preview
| Coordinates | 2232931.cif |
|---|---|
| Structure factors | 2232931.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(8-hydroxy-1-methylquinolin-1-ium) bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II) dihydrate |
|---|---|
| Formula | C28 H24 N6 Ni O4 S4 |
| Calculated formula | C28 H24 N6 Ni O4 S4 |
| SMILES | c1ccc2cccc(c2[n+]1C)O.N#CC1=C(S[Ni]2(S1)SC(=C(S2)C#N)C#N)C#N.O.c1ccc2cccc(c2[n+]1C)O.O |
| Title of publication | Bis(8-hydroxy-1-methylquinolin-1-ium) bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II) dihydrate |
| Authors of publication | Guan, Zhi-Heng; Jiang, Zhang; Wang, Fang-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1661 |
| a | 8.786 ± 0.002 Å |
| b | 9.277 ± 0.002 Å |
| c | 9.667 ± 0.002 Å |
| α | 82.064 ± 0.004° |
| β | 78.058 ± 0.004° |
| γ | 83.324 ± 0.004° |
| Cell volume | 760.4 ± 0.3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181251 (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 2/23/29. |
2232931.cif 2232931.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. |
2232931.cif 2232931.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232931.cif 2232931.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. | 2232931.cif 2232931.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232931.cif 2232931.hkl |
| 31817 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232931 via cif-deposit CGI script. |
2232931.cif |
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Users of the data should acknowledge the original authors of the
structural data.