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Information card for entry 2019840
Preview
| Coordinates | 2019840.cif |
|---|---|
| Structure factors | 2019840.hkl |
| Original IUCr paper | HTML |
| Chemical name | Caesium bis(5-bromosalicylaldehyde thiosemicarbazonato-κ^3^<i>O</i>,<i>N</i>,<i>S</i>)ferrate(III) |
|---|---|
| Formula | C16 H12 Br2 Cs Fe N6 O2 S2 |
| Calculated formula | C16 H12 Br2 Cs Fe N6 O2 S2 |
| SMILES | [Cs+].Brc1ccc2O[Fe]345(SC(=N[N]4=Cc2c1)N)SC(=N[N]5=Cc1c(O3)ccc(Br)c1)N |
| Title of publication | Caesium bis(5-bromosalicylaldehyde thiosemicarbazonato-κ3O,N,S)ferrate(III): supramolecular arrangement of low-spin FeIIIcomplex anions mediated by Cs+cations |
| Authors of publication | Powell, Robyn Elizabeth; Schwalbe, Carl H.; Tizzard, Graham J.; Koningsbruggen, Petra J. van |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| a | 20.25 ± 0.0014 Å |
| b | 12.0868 ± 0.0008 Å |
| c | 9.0389 ± 0.0005 Å |
| α | 90° |
| β | 90.337 ± 0.001° |
| γ | 90° |
| Cell volume | 2212.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.043 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019840.cif 2019840.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019840.cif 2019840.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019840.cif 2019840.hkl |
| 131293 | 2015-02-07 | cif/ hkl/ Adding structures of 2019840 via cif-deposit CGI script. |
2019840.cif 2019840.hkl |
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