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Information card for entry 2231194
Preview
| Coordinates | 2231194.cif |
|---|---|
| Structure factors | 2231194.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[1-(4-chlorobenzyl)pyridinium] bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II) |
|---|---|
| Formula | C28 H22 Cl2 N6 Ni S6 |
| Calculated formula | C28 H22 Cl2 N6 Ni S6 |
| SMILES | Clc1ccc(cc1)C[n+]1ccccc1.[Ni]12(Sc3c(nsn3)S1)Sc1c(nsn1)S2.c1cc(ccc1C[n+]1ccccc1)Cl |
| Title of publication | Bis[1-(4-chlorobenzyl)pyridinium] bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II) |
| Authors of publication | Wang, Zhi-min; Wang, Fang-quan; Liu, Zi-yang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1143 |
| a | 11.3091 ± 0.001 Å |
| b | 12.6699 ± 0.0012 Å |
| c | 12.2405 ± 0.0011 Å |
| α | 90° |
| β | 116.005 ± 0.001° |
| γ | 90° |
| Cell volume | 1576.3 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0264 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0601 |
| Weighted residual factors for all reflections included in the refinement | 0.0615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181233 (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 2/23/11. |
2231194.cif 2231194.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. |
2231194.cif 2231194.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231194.cif 2231194.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. | 2231194.cif 2231194.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231194.cif 2231194.hkl |
| 27104 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231194 via cif-deposit CGI script. |
2231194.cif |
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Users of the data should acknowledge the original authors of the
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