Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4064158
Preview
| Coordinates | 4064158.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis[mu-[4-(diphenylphosphino)-1,5-diphenyl-1H-1,2,3-triazole)-3N,P]di-mu- iododi-mu4-iodotetracopper(I) |
|---|---|
| Formula | C56 H50 Cu4 I4 N6 O P2 |
| Calculated formula | C56 H50 Cu4 I4 N6 O P2 |
| SMILES | c1(c2[n](nn1c1ccccc1)[Cu]1345[I]67[Cu]893([P]2(c2ccccc2)c2ccccc2)[I]24[Cu]356([I]1)[P](c1c(n(c4ccccc4)n[n]1[Cu]7923[I]8)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.O(CC)CC |
| 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 | 24.312 ± 0.003 Å |
| b | 9.928 ± 0.001 Å |
| c | 25.22 ± 0.003 Å |
| α | 90° |
| β | 108.98 ± 0.01° |
| γ | 90° |
| Cell volume | 5756.4 ± 1.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0693 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.1508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| 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. |
4064158.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 {}' |
4064158.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064158.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064158.cif |
| 32805 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064156, 4064157, 4064158 via cif-deposit CGI script. |
4064158.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.