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Information card for entry 4114350
Preview
| Coordinates | 4114350.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H45 Br4 Mn4 N7 O8 |
|---|---|
| Calculated formula | C42 H45 Br4 Mn4 N7 O8 |
| SMILES | [Br]1[Mn]2345[Br][Mn]678([Br][Mn]9%10%11([Br][Mn]%12%131([O]3CC[N]5=Cc1c(O2)cccc1)Oc1ccccc1C=[N]%13CC[O]9%12)Oc1ccccc1C=[N]%11CC[O]6%10)Oc1ccccc1C=[N]8CC[O]47.N#CC.N#CC.N#CC |
| Title of publication | Ferromagnetic and Antiferromagnetic Intermolecular Interactions in a New Family of Mn4 Complexes with an Energy Barrier to Magnetization Reversal |
| Authors of publication | Colette Boskovic; Roland Bircher; Philip L. W. Tregenna-Piggott; Hans U. Güdel; Carley Paulsen; Wolfgang Wernsdorfer; Anne-Laure Barra; Eugene Khatsko; Antonia Neels; Helen Stoeckli-Evans |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 14046 - 14058 |
| a | 10.2776 ± 0.001 Å |
| b | 13.1387 ± 0.0012 Å |
| c | 19.0355 ± 0.0016 Å |
| α | 71.828 ± 0.01° |
| β | 89.729 ± 0.011° |
| γ | 83.569 ± 0.011° |
| Cell volume | 2425.6 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.083 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.889 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178914 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43. |
4114350.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4114350.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114350.cif |
| 67655 | 2012-10-02 | cif/ Adding structures of 4114350 via cif-deposit CGI script. |
4114350.cif |
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