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Information card for entry 4066721
Preview
| Coordinates | 4066721.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H26 F6 N4 P Rh |
|---|---|
| Calculated formula | C18 H26 F6 N4 P Rh |
| SMILES | [Rh]1234([CH]5=[CH]1CC[CH]2=[CH]3CC5)=C1N(C=CN1C)CCN1C=4N(C=C1)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Impact of Ligand Modification on Structures and Catalytic Activities of Chelating Bis-Carbene Rhodium(I) Complexes† |
| Authors of publication | Riederer, Stephanie K. U.; Gigler, Peter; Högerl, Manuel P.; Herdtweck, Eberhardt; Bechlars, Bettina; Herrmann, Wolfgang A.; Kühn, Fritz E. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 21 |
| Pages of publication | 5681 |
| a | 10.3207 ± 0.0004 Å |
| b | 12.7488 ± 0.0005 Å |
| c | 15.8197 ± 0.0006 Å |
| α | 90° |
| β | 102.754 ± 0.002° |
| γ | 90° |
| Cell volume | 2030.14 ± 0.14 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 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 | 0.0226 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.0585 |
| Weighted residual factors for all reflections included in the refinement | 0.0598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178559 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/67. |
4066721.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' |
4066721.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 {}' |
4066721.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066721.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066721.cif |
| 33969 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066716, 4066717, 4066718, 4066719, 4066720, 4066721, 4066722, 4066723, 4066724, 4066725, 4066726, 4066727 via cif-deposit CGI script. |
4066721.cif |
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