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Information card for entry 4071940
Preview
| Coordinates | 4071940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H20 F8 Ni P2 |
|---|---|
| Calculated formula | C36 H20 F8 Ni P2 |
| SMILES | [Ni]12([P](c3c1c(F)c(F)c(F)c3F)(c1ccccc1)c1ccccc1)[P](c1c2c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1 |
| Title of publication | A Triad of Bis(orthometalated) d8-Complexes Containing Four-Membered Rings |
| Authors of publication | Bennett, Martin A.; Bhargava, Suresh K.; Keniry, Max A.; Privér, Steven H.; Simmonds, Peta M.; Wagler, Jörg; Willis, Anthony C. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 20 |
| Pages of publication | 5361 |
| a | 12.471 ± 0.0003 Å |
| b | 12.3859 ± 0.0003 Å |
| c | 20.0281 ± 0.0004 Å |
| α | 90° |
| β | 97.9282 ± 0.0013° |
| γ | 90° |
| Cell volume | 3064.06 ± 0.12 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 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 | 0.0644 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for all reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.0468 |
| Weighted residual factors for all reflections included in the refinement | 0.0468 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0876 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4071940.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 {}' |
4071940.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071940.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071940.cif |
| 44135 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071936, 4071937, 4071938, 4071939, 4071940, 4071941, 4071942, 4071943, 4071944 via cif-deposit CGI script. |
4071940.cif |
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Users of the data should acknowledge the original authors of the
structural data.