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Information card for entry 7052504
Preview
| Coordinates | 7052504.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H28 Cl Fe N4 O8 |
|---|---|
| Calculated formula | C22 H28 Cl Fe N4 O8 |
| SMILES | c12c(cc(cc2)OC)C=[N]2CC[NH]3[Fe]452([NH](CC[N]4=Cc2c(ccc(c2)OC)O5)CC3)O1.[O-]Cl(=O)(=O)=O |
| Title of publication | Structural effects on the magnetic properties of ferric complexes in molecular materials or a lamellar CdPS3 host matrix |
| Authors of publication | Sébastien Floquet; M. Carmen Muñoz; Eric Rivière; René Clément; Jean-Paul Audière; Marie-Laure Boillot |
| Journal of publication | New J. Chem. |
| Year of publication | 2004 |
| Journal volume | 28 |
| Journal issue | 4 |
| Pages of publication | 535 - 541 |
| a | 13.084 ± 0.0015 Å |
| b | 18.5298 ± 0.0019 Å |
| c | 10.169 ± 0.0013 Å |
| α | 90° |
| β | 97.236 ± 0.009° |
| γ | 90° |
| Cell volume | 2445.8 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1013 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for significantly intense reflections | 0.2035 |
| Weighted residual factors for all reflections included in the refinement | 0.2358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.909 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180079 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/25. |
7052504.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052504.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052504.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7052504.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7052504.cif |
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Users of the data should acknowledge the original authors of the
structural data.