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Information card for entry 7028817
Preview
| Coordinates | 7028817.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H25 F6 N5 O4 P Re |
|---|---|
| Calculated formula | C19 H25 F6 N5 O4 P Re |
| SMILES | [Re]1([N]#CC)(C#[O])(C#[O])(C#[O])=C2N(C=CN2CCN2C=1N(C=C2)C)C.O1CCCC1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Synthesis and characterisation of chelated cationic ReI(CO)3bis(NHC)(WCA) complexes. |
| Authors of publication | Hock, Sebastian J.; Schaper, Lars-Arne; Pöthig, Alexander; Drees, Markus; Herdtweck, Eberhardt; Hiltner, Oliver; Herrmann, Wolfgang A.; Kühn, Fritz E |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 5 |
| Pages of publication | 2259 - 2271 |
| a | 17.6769 ± 0.0007 Å |
| b | 13.3006 ± 0.0005 Å |
| c | 10.9901 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2583.92 ± 0.17 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0229 |
| Residual factor for significantly intense reflections | 0.021 |
| Weighted residual factors for significantly intense reflections | 0.0515 |
| Weighted residual factors for all reflections included in the refinement | 0.053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179994 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/88. |
7028817.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7028817.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 {}' |
7028817.cif |
| 105436 | 2014-03-12 | cif/ Adding structures of 7028817, 7028818, 7028819, 7028820, 7028821, 7028822 via cif-deposit CGI script. |
7028817.cif |
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Users of the data should acknowledge the original authors of the
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