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Information card for entry 1512919
Preview
| Coordinates | 1512919.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H22 N2 O4 S2 Ti |
|---|---|
| Calculated formula | C16 H22 N2 O4 S2 Ti |
| SMILES | [Ti]12(Sc3n(=[O]2)cccc3)(Sc2n(=[O]1)cccc2)(OC(C)C)OC(C)C |
| Title of publication | Structurally characterized group 4 metal alkoxides modified with the pyridyl-based ligands 2-mercapto pyridine n-oxide and 3,3'-dihydroxy-2,2'-bipyridine |
| Authors of publication | Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez |
| Journal of publication | Polyhedron |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 14 |
| Pages of publication | 3079 - 3084 |
| a | 11.07 ± 0.007 Å |
| b | 15.828 ± 0.01 Å |
| c | 10.706 ± 0.007 Å |
| α | 90° |
| β | 95.333 ± 0.01° |
| γ | 90° |
| Cell volume | 1868 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0366 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512919.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 {}' |
1512919.cif |
| 91078 | 2013-12-06 | cif/1/51/29/ (saulius@koala.ibt.lt) Updating titles, replacing XML entity "′" by a single ASCII quote "'". |
1512919.cif |
| 91067 | 2013-12-06 | cif/ Adding structures of 1512919, 1512920, 1512921, 1512922, 1512923 via cif-deposit CGI script. |
1512919.cif |
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Users of the data should acknowledge the original authors of the
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