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Information card for entry 2237885
Preview
| Coordinates | 2237885.cif |
|---|---|
| Structure factors | 2237885.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Pyridinium bis(pyridine-κ<i>N</i>)tetrakis(thiocyanato-κ<i>N</i>)ferrate(III)–pyrazine-2-carbonitrile–pyridine (1/4/1) |
|---|---|
| Formula | C44 H33 Fe N20 S4 |
| Calculated formula | C44 H33 Fe N20 S4 |
| Title of publication | Pyridinium bis(pyridine-κ<i>N</i>)tetrakis(thiocyanato-κ<i>N</i>)ferrate(III)–pyrazine-2-carbonitrile–pyridine (1/4/1) |
| Authors of publication | Shylin, Sergii I.; Gural'skiy, Il'ya A.; Haukka, Matti; Golenya, Irina A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | m280 |
| a | 8.1766 ± 0.0002 Å |
| b | 11.9362 ± 0.0003 Å |
| c | 12.7519 ± 0.0003 Å |
| α | 102.982 ± 0.001° |
| β | 97.799 ± 0.001° |
| γ | 97.684 ± 0.001° |
| Cell volume | 1184.02 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0435 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0762 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237885.cif 2237885.hkl |
| 181300 | 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 2/23/78. |
2237885.cif 2237885.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. |
2237885.cif 2237885.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237885.cif 2237885.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237885.cif 2237885.hkl |
| 86566 | 2013-07-11 | cif/ Adding structures of 2237885 via cif-deposit CGI script. |
2237885.cif |
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Users of the data should acknowledge the original authors of the
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