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Information card for entry 4511542
Preview
| Coordinates | 4511542.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H36 Cl2 N6 O6 S2 Zn2 |
|---|---|
| Calculated formula | C28 H36 Cl2 N6 O6 S2 Zn2 |
| SMILES | [Zn]12(Oc3ccc(Cl)cc3C=[N]1CC[N]12CCOCC1)(N=C=S)N=C=S.[Zn]12(Oc3ccc(Cl)cc3C=[N]1CC[N]12CCOCC1)([OH2])[OH2] |
| Title of publication | Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Properties of Zinc(II) Complexes |
| Authors of publication | Chakraborty, Prateeti; Adhikary, Jaydeep; Samanta, Sugata; Escudero, Daniel; Castro, Abril C.; Swart, Marcel; Ghosh, Sanjib; Bauzá, Antonio; Frontera, Antonio; Zangrando, Ennio; Das, Debasis |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 8 |
| Pages of publication | 4111 |
| a | 9.0372 ± 0.0012 Å |
| b | 12.5384 ± 0.0016 Å |
| c | 15.1211 ± 0.0019 Å |
| α | 89.705 ± 0.002° |
| β | 86.941 ± 0.002° |
| γ | 84.171 ± 0.002° |
| Cell volume | 1702.1 ± 0.4 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 | 0.0608 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1198 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179662 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15. |
4511542.cif |
| 122821 | 2014-09-06 | cif/ Updating files of 4511541, 4511542, 4511543, 4511544 Original log message: Adding full bibliography for 4511541--4511544.cif. |
4511542.cif |
| 119577 | 2014-07-08 | cif/ Adding structures of 4511541, 4511542, 4511543, 4511544 via cif-deposit CGI script. |
4511542.cif |
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Users of the data should acknowledge the original authors of the
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