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Information card for entry 2238968
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| Coordinates | 2238968.cif |
|---|---|
| Structure factors | 2238968.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(thiocyanato-κ<i>N</i>)[tris(pyridin-2-ylmethyl)amine-κ^4^<i>N</i>]iron(II) |
|---|---|
| Formula | C20 H18 Fe N6 S2 |
| Calculated formula | C20 H18 Fe N6 S2 |
| SMILES | c1cccc2C[N]34Cc5cccc[n]5[Fe]4([n]12)([n]1ccccc1C3)(N=C=S)N=C=S |
| Title of publication | Bis(thiocyanato-κ<i>N</i>)[tris(pyridin-2-ylmethyl)amine-κ^4^<i>N</i>]iron(II) |
| Authors of publication | Dai, Jing-Wei; Li, Zhao-Yang; Sato, Osamu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | m35 |
| a | 23.714 ± 0.005 Å |
| b | 11.827 ± 0.002 Å |
| c | 17.58 ± 0.003 Å |
| α | 90° |
| β | 112.87 ± 0.03° |
| γ | 90° |
| Cell volume | 4543 ± 1.8 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0976 |
| Residual factor for significantly intense reflections | 0.0693 |
| Weighted residual factors for significantly intense reflections | 0.1846 |
| Weighted residual factors for all reflections included in the refinement | 0.2027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238968.cif 2238968.hkl |
| 181308 | 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 2/23/89. |
2238968.cif 2238968.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. |
2238968.cif 2238968.hkl |
| 104800 | 2014-03-11 | cif/ hkl/ Adding structures of 2238968 via cif-deposit CGI script. |
2238968.cif 2238968.hkl |
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Users of the data should acknowledge the original authors of the
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