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Information card for entry 4065996
Preview
| Coordinates | 4065996.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H36 N6 Ni S2 |
|---|---|
| Calculated formula | C44 H36 N6 Ni S2 |
| SMILES | c1(ccccc1)CN1C(=[Ni](N=C=S)(=C2N(c3ccccc3N2Cc2ccccc2)Cc2ccccc2)N=C=S)N(c2c1cccc2)Cc1ccccc1 |
| Title of publication | Synthesis ofcis- andtrans-Diisothiocyanato−Bis(NHC) Complexes of Nickel(II) and Applications in the Kumada−Corriu Reaction |
| Authors of publication | Jothibasu, Ramasamy; Huang, Kuo-Wei; Huynh, Han Vinh |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 17 |
| Pages of publication | 3746 |
| a | 12.6333 ± 0.0011 Å |
| b | 18.7005 ± 0.0016 Å |
| c | 8.4257 ± 0.0007 Å |
| α | 90° |
| β | 106.05 ± 0.002° |
| γ | 90° |
| Cell volume | 1913 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0784 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4065996.cif |
| 178552 | 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 4/06/59. |
4065996.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 {}' |
4065996.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065996.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065996.cif |
| 33746 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4065994, 4065995, 4065996, 4065997, 4065998 via cif-deposit CGI script. |
4065996.cif |
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Users of the data should acknowledge the original authors of the
structural data.