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Information card for entry 1507133
Preview
| Coordinates | 1507133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H18 B2 Co F4 N6 O4 |
|---|---|
| Calculated formula | C12 H18 B2 Co F4 N6 O4 |
| SMILES | [Co]123([N]4O[B](F)(F)O[N]2=C(C(=[N]1O[B](F)(F)O[N]3=C(C=4C)C)C)C)([N]#CC)[N]#CC |
| Title of publication | The Hydrogen Catalyst Cobaloxime: A Multifrequency EPR and DFT Study of Cobaloxime's Electronic Structure. |
| Authors of publication | Niklas, Jens; Mardis, Kristy L.; Rakhimov, Rakhim R.; Mulfort, Karen L.; Tiede, David M.; Poluektov, Oleg G. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2012 |
| Journal volume | 116 |
| Journal issue | 9 |
| Pages of publication | 2943 - 2957 |
| a | 8.55 ± 0.0017 Å |
| b | 11.73 ± 0.002 Å |
| c | 9.75 ± 0.0019 Å |
| α | 90° |
| β | 115.12 ± 0.03° |
| γ | 90° |
| Cell volume | 885.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0317 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0516 |
| Weighted residual factors for all reflections included in the refinement | 0.0565 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
1507133.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 {}' |
1507133.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507133.cif |
| 51866 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507133 via cif-deposit CGI script. |
1507133.cif |
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