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Information card for entry 1515586
Preview
| Coordinates | 1515586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H62 Li N3 O3 Ti |
|---|---|
| Calculated formula | C44.92 H61.92 Li N3 O3 Ti |
| Title of publication | Binding, release, and functionalization of CO2 at a nucleophilic oxo anion complex of titanium |
| Authors of publication | Silvia, Jared S.; Cummins, Christopher C. |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | 1474 |
| a | 30.849 ± 0.0006 Å |
| b | 30.849 ± 0.0006 Å |
| c | 23.5478 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 19407.2 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0749 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1485 |
| Weighted residual factors for all reflections included in the refinement | 0.1605 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1515586.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 {}' |
1515586.cif |
| 111874 | 2014-04-28 | cif/ Adding structures of 1515586, 1515587 via cif-deposit CGI script. |
1515586.cif |
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Users of the data should acknowledge the original authors of the
structural data.