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Information card for entry 2233198
Preview
| Coordinates | 2233198.cif |
|---|---|
| Structure factors | 2233198.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(tetra-<i>n</i>-butylammonium) bis(5,6-dicyanopyrazine-2,3-dithiolato-κ^2^<i>S</i>,<i>S</i>')palladium(II) |
|---|---|
| Formula | C44 H72 N10 Pd S4 |
| Calculated formula | C44 H72 N10 Pd S4 |
| SMILES | C(CCC)[N+](CCCC)(CCCC)CCCC.[Pd]12(Sc3c(nc(c(C#N)n3)C#N)S1)Sc1c(nc(c(C#N)n1)C#N)S2.C(CCC)[N+](CCCC)(CCCC)CCCC |
| Title of publication | Bis(tetra-<i>n</i>-butylammonium) bis(5,6-dicyanopyrazine-2,3-dithiolato-κ^2^<i>S</i>,<i>S</i>')palladium(II) |
| Authors of publication | Tomura, Masaaki; Yamashita, Yoshiro |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | m57 |
| a | 9.912 ± 0.003 Å |
| b | 10.635 ± 0.004 Å |
| c | 13.286 ± 0.004 Å |
| α | 68.82 ± 0.02° |
| β | 87.74 ± 0.03° |
| γ | 80.16 ± 0.03° |
| Cell volume | 1286.3 ± 0.8 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2713 |
| Residual factor for significantly intense reflections | 0.0928 |
| Weighted residual factors for significantly intense reflections | 0.1631 |
| Weighted residual factors for all reflections included in the refinement | 0.2218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181253 (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 2/23/31. |
2233198.cif 2233198.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. |
2233198.cif 2233198.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233198.cif 2233198.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. | 2233198.cif 2233198.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233198.cif 2233198.hkl |
| 32257 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233198 via cif-deposit CGI script. |
2233198.cif |
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Users of the data should acknowledge the original authors of the
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