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Information card for entry 4338538
Preview
| Coordinates | 4338538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H41 N6 Nd O15 Zn |
|---|---|
| Calculated formula | C40 H35 N6 Nd O15 Zn |
| SMILES | [Nd]123456([O](C)c9c%10[O]1[Zn]1%11([O]3c3c(C=[N]%11CC[N]1=Cc%10cc(c9)c1cccc(c1)C=C)cc(cc3[O]2C)c1cccc(c1)C=C)[n]1ccccc1)([O]=N(=O)O4)(ON(=O)=[O]5)ON(=O)=[O]6.O=C=O |
| Title of publication | Near-Infrared Luminescent PMMA-Supported Metallopolymers Based on Zn-Nd Schiff-Base Complexes. |
| Authors of publication | Zhang, Zhao; Feng, Weixu; Su, Peiyang; Lü, Xingqiang; Song, Jirong; Fan, Daidi; Wong, Wai-Kwok; Jones, Richard A.; Su, Chengyong |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 12 |
| Pages of publication | 5950 - 5960 |
| a | 12.009 ± 0.003 Å |
| b | 15.962 ± 0.003 Å |
| c | 13.365 ± 0.003 Å |
| α | 90° |
| β | 112.938 ± 0.004° |
| γ | 90° |
| Cell volume | 2359.3 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1374 |
| Residual factor for significantly intense reflections | 0.0806 |
| Weighted residual factors for significantly intense reflections | 0.1861 |
| Weighted residual factors for all reflections included in the refinement | 0.2294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179488 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/85. |
4338538.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). |
4338538.cif |
| 119096 | 2014-07-05 | cif/ Updating files of 4338538, 4338539 Original log message: Adding full bibliography for 4338538--4338539.cif. |
4338538.cif |
| 114645 | 2014-05-29 | cif/ Adding structures of 4338538, 4338539 via cif-deposit CGI script. |
4338538.cif |
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