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Information card for entry 7212779
Preview
| Coordinates | 7212779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H16 Ba F12 N4 O4 |
|---|---|
| Calculated formula | C22 H16 Ba F12 N4 O4 |
| Title of publication | Barium one-dimensional coordination polymers from barium β-diketonates and 2,2′-bipyrimidine derivatives |
| Authors of publication | Pointillart, Fabrice; Boubekeur, Kamal; Herson, Patrick; Train, Cyrille |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 3430 |
| a | 11.739 ± 0.001 Å |
| b | 13.346 ± 0.0009 Å |
| c | 19.504 ± 0.0017 Å |
| α | 81.75 ± 0.005° |
| β | 85.689 ± 0.006° |
| γ | 72.637 ± 0.005° |
| Cell volume | 2884.6 ± 0.4 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 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 | 0.1263 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7212779.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 {}' |
7212779.cif |
| 93274 | 2014-01-12 | cif/ Adding structures of 7212777, 7212778, 7212779 via cif-deposit CGI script. |
7212779.cif |
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Users of the data should acknowledge the original authors of the
structural data.