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Information card for entry 4077314
Preview
| Coordinates | 4077314.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H53 Cl P4 Ru |
|---|---|
| Calculated formula | C66 H53 Cl P4 Ru |
| SMILES | [Ru]12(Cl)([P](c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)C#Cc1ccc(cc1)C#Cc1ccccc1 |
| Title of publication | Organometallic Complexes for Nonlinear Optics. 22.1Quadratic and Cubic Hyperpolarizabilities oftrans-Bis(bidentate phosphine)ruthenium σ-Arylvinylidene and σ-Arylalkynyl Complexes |
| Authors of publication | Hurst, Stephanie K.; Cifuentes, Marie P.; Morrall, Joseph P. L.; Lucas, Nigel T.; Whittall, Ian R.; Humphrey, Mark G.; Asselberghs, Inge; Persoons, André; Samoc, Marek; Luther-Davies, Barry; Willis, Anthony C. |
| Journal of publication | Organometallics |
| Year of publication | 2001 |
| Journal volume | 20 |
| Journal issue | 22 |
| Pages of publication | 4664 |
| a | 21.173 ± 0.002 Å |
| b | 11.348 ± 0.003 Å |
| c | 24.742 ± 0.003 Å |
| α | 90° |
| β | 110.146 ± 0.007° |
| γ | 90° |
| Cell volume | 5581.1 ± 1.7 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1188 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for all reflections | 0.0672 |
| Weighted residual factors for all reflections included in the refinement | 0.0567 |
| Goodness-of-fit parameter for all reflections | 1.44 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.709 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
4077314.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 {}' |
4077314.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4077314.cif |
| 54289 | 2012-04-24 | cif/ Adding structures of 4077314, 4077315, 4077316 via cif-deposit CGI script. |
4077314.cif |
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Users of the data should acknowledge the original authors of the
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