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Information card for entry 2237161
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| Coordinates | 2237161.cif |
|---|---|
| Structure factors | 2237161.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris[4-(dimethylamino)pyridinium] hexakis(thiocyanato-κ<i>N</i>)ferrate(III) monohydrate |
|---|---|
| Formula | C27 H35 Fe N12 O S6 |
| Calculated formula | C27 H35 Fe N12 O S6 |
| SMILES | [Fe](N=C=S)(N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S.[nH+]1ccc(cc1)N(C)C.[nH+]1ccc(cc1)N(C)C.[nH+]1ccc(cc1)N(C)C.O |
| Title of publication | Tris[4-(dimethylamino)pyridinium] hexakis(thiocyanato-κ<i>N</i>)ferrate(III) monohydrate |
| Authors of publication | Wöhlert, Susanne; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | m33 |
| a | 11.578 ± 0.0007 Å |
| b | 11.762 ± 0.0007 Å |
| c | 16.545 ± 0.0011 Å |
| α | 81.26 ± 0.007° |
| β | 71.55 ± 0.007° |
| γ | 62.95 ± 0.006° |
| Cell volume | 1903.4 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0827 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181293 (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 2/23/71. |
2237161.cif 2237161.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. |
2237161.cif 2237161.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237161.cif 2237161.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. | 2237161.cif 2237161.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237161.cif 2237161.hkl |
| 73382 | 2013-02-20 | cif/ Adding structures of 2237161 via cif-deposit CGI script. |
2237161.cif |
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Users of the data should acknowledge the original authors of the
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