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Information card for entry 2020614
Preview
| Coordinates | 2020614.cif |
|---|---|
| Structure factors | 2020614.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraphenylphosphonium tris(thiocyanato-κ<i>N</i>)[1,1,1-tris(pyridin-2-yl)ethane-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']ferrate(II) |
|---|---|
| Formula | C44 H35 Fe N6 P S3 |
| Calculated formula | C44 H35 Fe N6 P S3 |
| SMILES | [Fe]12([n]3c(C(c4[n]1cccc4)(c1[n]2cccc1)C)cccc3)(N=C=S)(N=C=S)N=C=S.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | An iron(II) complex tripodally chelated with 1,1,1-tris(pyridin-2-yl)ethane showing room-temperature spin-crossover behaviour |
| Authors of publication | Ishida, Takayuki; Kanetomo, Takuya; Yamasaki, Masaru |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 797 - 801 |
| a | 8.956 ± 0.0011 Å |
| b | 15.7745 ± 0.0016 Å |
| c | 28.455 ± 0.003 Å |
| α | 90° |
| β | 94.067 ± 0.003° |
| γ | 90° |
| Cell volume | 4009.9 ± 0.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| 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 | 0.0748 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1441 |
| Weighted residual factors for all reflections included in the refinement | 0.1583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188946 (current) | 2016-12-06 | cif/ Updating files of 2020614, 2020615 Original log message: Adding full bibliography for 2020614--2020615.cif. |
2020614.cif 2020614.hkl |
| 186996 | 2016-10-07 | cif/ hkl/ Adding structures of 2020614, 2020615 via cif-deposit CGI script. |
2020614.cif 2020614.hkl |
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Users of the data should acknowledge the original authors of the
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