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Information card for entry 7203961
Preview
| Coordinates | 7203961.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H36 Cl4 N10 O12 Zn2 |
|---|---|
| Calculated formula | C27 H18 Cl2 N5 O6 Zn0.5 |
| Title of publication | A new octupolar material for quadratic nonlinear optics: tris(2,2'-bipyridyl)Zn(ii) tetrakis(2-chloro-4-nitrophenolate)Zn(ii) |
| Authors of publication | Evans, Cara C.; Masse, René; Nicoud, Jean-François; Bagieu-Beucher, Muriel |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2000 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 1419 |
| a | 17.776 ± 0.005 Å |
| b | 18.613 ± 0.009 Å |
| c | 10.124 ± 0.003 Å |
| α | 90° |
| β | 123.51 ± 0.03° |
| γ | 90° |
| Cell volume | 2793 ± 2 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 6 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0356 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for all reflections | 0.039 |
| Weighted residual factors for all reflections included in the refinement | 0.039 |
| Goodness-of-fit parameter for all reflections | 1.436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.44 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277931 (current) | 2022-09-17 | cif/7/20/39/ Removed duplicate symmetry operations from the space group symmetry operation list and updated space group information in entry 7203961. |
7203961.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7203961.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7203961.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203961.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203961.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7203961.cif |
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Users of the data should acknowledge the original authors of the
structural data.