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Information card for entry 1514940
Preview
| Coordinates | 1514940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H63 Fe3 N9 |
|---|---|
| Calculated formula | C68 H63 Fe3 N9 |
| SMILES | [Fe]12345([Fe]6789([Fe]%10%11%121([N]6(CC(C)(C[N]2%10c1ccccc1[N]4%12c1ccccc1)C[N]37c1ccccc1[N]59c1ccccc1)c1ccccc1[N]8%11c1ccccc1)[n]1ccccc1)[n]1ccccc1)[n]1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Modulation of magnetic behavior via ligand-field effects in the trigonal clusters (PhL)Fe3L*3 (L* = thf, py, PMe2Ph) |
| Authors of publication | Eames, Emily V.; Harris, T. David; Betley, Theodore A. |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 407 |
| a | 11.888 ± 0.003 Å |
| b | 13.106 ± 0.003 Å |
| c | 19.649 ± 0.004 Å |
| α | 73.904 ± 0.004° |
| β | 86.251 ± 0.004° |
| γ | 75.708 ± 0.004° |
| Cell volume | 2850.3 ± 1.1 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514940.cif |
| 110823 | 2014-04-20 | cif/ Adding structures of 1514937, 1514938, 1514939, 1514940, 1514941, 1514942, 1514943 via cif-deposit CGI script. |
1514940.cif |
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Users of the data should acknowledge the original authors of the
structural data.