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Information card for entry 7050224
Preview
| Coordinates | 7050224.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H20 Cl5 Fe N4 O6 |
|---|---|
| Calculated formula | C20 H20 Cl5 Fe N4 O6 |
| SMILES | c1(cc(cc2c1O[Fe]1345[N](=C2)CC[NH]3CC[NH]4CC[N]1=Cc1c(c(cc(c1)Cl)Cl)O5)Cl)Cl.[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 | 10.4143 ± 0.0019 Å |
| b | 13.959 ± 0.003 Å |
| c | 16.933 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2461.6 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0737 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180056 (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 7/05/02. |
7050224.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7050224.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050224.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7050224.cif |
| 3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7050224.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7050224.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7050224.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050224.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7050224.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7050224.cif |
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Users of the data should acknowledge the original authors of the
structural data.