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Information card for entry 7027661
Preview
| Coordinates | 7027661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H25 Cl N4 Ni O4 S2 |
|---|---|
| Calculated formula | C16 H25 Cl N4 Ni O4 S2 |
| SMILES | [Ni]123[N](=C4C(=C(S1)SC)CCC4)CC([NH]2Cn1[n]3c(cc1C)C)C.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Nickel(II)-induced activation of a carbon‒nitrogen single bond(s) of a co-ordinated ligand by hydroxylated substrates: generation of mono- and bi-nuclear complexes with modified ligand frameworks † |
| Authors of publication | Bhattacharyya, Sudeep; Ghosh, Dipesh; Endo, Akira; Shimizu, Kunio; Weakley, Timothy J. R.; Chaudhury, Muktimoy |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 21 |
| Pages of publication | 3859 |
| a | 7.8562 ± 0.0012 Å |
| b | 20.9125 ± 0.0016 Å |
| c | 12.727 ± 0.0013 Å |
| α | 90° |
| β | 99.381 ± 0.011° |
| γ | 90° |
| Cell volume | 2063 ± 0.4 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 7 |
| 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 | 0.066 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for all reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.061 |
| Goodness-of-fit parameter for all reflections | 2.49 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.73 |
| 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. |
7027661.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 {}' |
7027661.cif |
| 95611 | 2014-01-28 | cif/ Adding structures of 7027660, 7027661, 7027662 via cif-deposit CGI script. |
7027661.cif |
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Users of the data should acknowledge the original authors of the
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