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Information card for entry 7203352
Preview
| Coordinates | 7203352.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H52 Fe N26 O2 S2 |
|---|---|
| Calculated formula | C68 H48 Fe N26 O2 S2 |
| Title of publication | Spin transition in a triazine-based Fe(<small>II</small>) complex: variable-temperature structural, thermal, magnetic and spectroscopic studies |
| Authors of publication | Manuel Quesada; Maria Monrabal; Guillem Aromí; Víctor A. de la Peña-O'Shea; Martí Gich; Elies Molins; Olivier Roubeau; Simon J. Teat; Elizabeth J. MacLean; Patrick Gamez; Jan Reedijk |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2006 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 2669 |
| a | 11.666 ± 0.0007 Å |
| b | 12.8283 ± 0.0007 Å |
| c | 13.4211 ± 0.0008 Å |
| α | 95.942 ± 0.001° |
| β | 111.898 ± 0.001° |
| γ | 115.85 ± 0.001° |
| Cell volume | 1589.67 ± 0.16 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0638 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1333 |
| Weighted residual factors for all reflections included in the refinement | 0.1412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.6923 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180364 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/33. |
7203352.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203352.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203352.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203352.cif |
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Users of the data should acknowledge the original authors of the
structural data.