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Information card for entry 1512915
Preview
| Coordinates | 1512915.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (1) Mg(TFA)2(py)4 |
|---|---|
| Formula | C24 H20 F6 Mg N4 O4 |
| Calculated formula | C24 H20 F6 Mg N4 O4 |
| SMILES | [Mg](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1 |
| Title of publication | Synthesis and characterization of solvated trifluoroacetate alkaline earth derivatives |
| Authors of publication | Timothy J. Boyle; Pratt, III, Harry D.; Todd M. Alam; Mark A. Rodriguez; Paul G. Clem |
| Journal of publication | Polyhedron |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 17 |
| Pages of publication | 5095 - 5103 |
| a | 9.085 ± 0.003 Å |
| b | 16.764 ± 0.005 Å |
| c | 18.141 ± 0.006 Å |
| α | 70.307 ± 0.005° |
| β | 85.569 ± 0.006° |
| γ | 89.84 ± 0.005° |
| Cell volume | 2592.7 ± 1.4 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 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 | 0.1486 |
| Residual factor for significantly intense reflections | 0.108 |
| Weighted residual factors for significantly intense reflections | 0.2807 |
| Weighted residual factors for all reflections included in the refinement | 0.3055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| 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. |
1512915.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 {}' |
1512915.cif |
| 91066 | 2013-12-06 | cif/ Adding structures of 1512915, 1512916, 1512917, 1512918 via cif-deposit CGI script. |
1512915.cif |
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Users of the data should acknowledge the original authors of the
structural data.