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Information card for entry 4073047
Preview
| Coordinates | 4073047.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H14 Cl N2 O3 Re |
|---|---|
| Calculated formula | C21 H14 Cl N2 O3 Re |
| SMILES | [Re]1(Cl)([n]2ccccc2C=[N]1c1ccc(cc1)c1ccccc1)(C#[O])(C#[O])C#[O] |
| Title of publication | Synthesis, Characterization, Langmuir−Blodgett Film-Forming Property, and Second-Order Nonlinear Optical Study of Rhenium(I) and Ruthenium(II) Diimine Complexes |
| Authors of publication | Zhang, Jiaxin; Chu, Ben Wai-Kin; Zhu, Nianyong; Yam, Vivian Wing-Wah |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 22 |
| Pages of publication | 5423 |
| a | 8.943 ± 0.002 Å |
| b | 16.516 ± 0.003 Å |
| c | 13.919 ± 0.003 Å |
| α | 90° |
| β | 106.82 ± 0.03° |
| γ | 90° |
| Cell volume | 1967.9 ± 0.8 Å3 |
| Cell temperature | 253 ± 2 K |
| Ambient diffraction temperature | 253 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.053 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178619 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/30. |
4073047.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4073047.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073047.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073047.cif |
| 46135 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073047, 4073048 via cif-deposit CGI script. |
4073047.cif |
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