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Information card for entry 7015719
Preview
| Coordinates | 7015719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H17 Fe N5 O S2 |
|---|---|
| Calculated formula | C16 H17 Fe N5 O S2 |
| SMILES | [Fe]123([OH]CC[N]2(Cc2[n]1cccc2)Cc1[n]3cccc1)(N=C=S)N=C=S |
| Title of publication | Monomeric, trimeric, and tetrameric transition metal complexes (Mn, Fe, Co) containing N,N-bis(2-pyridylmethyl)-2-aminoethanol/-ate: preparation, crystal structure, molecular magnetism and oxidation catalysis. |
| Authors of publication | Shin, Jong Won; Rowthu, Sankara Rao; Hyun, Min Young; Song, Young Joo; Kim, Cheal; Kim, Bong Gon; Min, Kil Sik |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 21 |
| Pages of publication | 5762 - 5773 |
| a | 8.4629 ± 0.0009 Å |
| b | 11.5128 ± 0.0012 Å |
| c | 19.611 ± 0.002 Å |
| α | 90° |
| β | 94.807 ± 0.003° |
| γ | 90° |
| Cell volume | 1904 ± 0.3 Å3 |
| Cell temperature | 195 ± 2 K |
| Ambient diffraction temperature | 195 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1677 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.1211 |
| Weighted residual factors for all reflections included in the refinement | 0.1705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179861 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/57. |
7015719.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015719.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015719.cif |
| 21328 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7015716, 7015717, 7015718, 7015719, 7015720, 7015721 via cif-deposit CGI script. |
7015719.cif |
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