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Information card for entry 4064156
Preview
| Coordinates | 4064156.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis[4-(diphenylphosphino)-1,5-diphenyl-1H-1,2,3-triazole)-3N]di-mu- iododicopper(I) |
|---|---|
| Formula | C52 H40 Cu2 I2 N6 P2 |
| Calculated formula | C52 H40 Cu2 I2 N6 P2 |
| SMILES | c1(c(n(nn1)c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)[Cu]12[I][Cu]2([I]1)[P](c1c(n(nn1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Experimental and Theoretical Study of Novel Luminescent Di-, Tri-, and Tetranuclear Copper Triazole Complexes |
| Authors of publication | Zink, Daniel M.; Grab, Tobias; Baumann, Thomas; Nieger, Martin; Barnes, Ericka C.; Klopper, Wim; Bräse, Stefan |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 12 |
| Pages of publication | 3275 |
| a | 8.903 ± 0.001 Å |
| b | 9.894 ± 0.002 Å |
| c | 15.726 ± 0.003 Å |
| α | 74.45 ± 0.02° |
| β | 89.19 ± 0.02° |
| γ | 65.38 ± 0.02° |
| Cell volume | 1205.7 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178535 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/41. |
4064156.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 {}' |
4064156.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064156.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064156.cif |
| 32805 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064156, 4064157, 4064158 via cif-deposit CGI script. |
4064156.cif |
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