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Information card for entry 4071460
Preview
| Coordinates | 4071460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H29 Cl4 N2 O7 Re S4 |
|---|---|
| Calculated formula | C28 H29 Cl4 N2 O7 Re S4 |
| SMILES | [Re]1([n]2ccccc2/C(=C2\SC3=C(S2)SCCOCCOCCOCCOCCS3)c2[n]1cccc2)(C#[O])(C#[O])(C#[O])Cl.C(Cl)(Cl)Cl |
| Title of publication | Rhenium(I) Tricarbonyl Complexes with New Pyridine Ligands Containing Crown Ether-Annelated or Anthracene-Functionalized 1,3-Dithiole-2-ylidene |
| Authors of publication | Liu, Wei; Chen, Ya; Wang, Ru; Zhou, Xin-Hui; Zuo, Jing-Lin; You, Xiao-Zeng |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 13 |
| Pages of publication | 2990 |
| a | 8.684 ± 0.003 Å |
| b | 13.561 ± 0.005 Å |
| c | 16.668 ± 0.006 Å |
| α | 112.251 ± 0.005° |
| β | 104.201 ± 0.005° |
| γ | 91.12 ± 0.005° |
| Cell volume | 1747.3 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.173 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.1315 |
| Weighted residual factors for all reflections included in the refinement | 0.1576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.798 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178603 (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 4/07/14. |
4071460.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). |
4071460.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071460.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071460.cif |
| 43855 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071460 via cif-deposit CGI script. |
4071460.cif |
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Users of the data should acknowledge the original authors of the
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