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Information card for entry 1512918
Preview
| Coordinates | 1512918.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (4)Ba(TFA)2(H-TFA)py |
|---|---|
| Formula | C16 H11 Ba F9 N2 O6 |
| Calculated formula | C16 H11 Ba F9 N2 O6 |
| 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 | 13.177 ± 0.003 Å |
| b | 19.169 ± 0.004 Å |
| c | 8.5978 ± 0.0017 Å |
| α | 90° |
| β | 102.418 ± 0.003° |
| γ | 90° |
| Cell volume | 2120.9 ± 0.8 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0767 |
| Weighted residual factors for all reflections included in the refinement | 0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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. |
1512918.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 {}' |
1512918.cif |
| 91066 | 2013-12-06 | cif/ Adding structures of 1512915, 1512916, 1512917, 1512918 via cif-deposit CGI script. |
1512918.cif |
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Users of the data should acknowledge the original authors of the
structural data.