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Information card for entry 4500091
Preview
| Coordinates | 4500091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 Cl4 Cu N4 O0 S4 |
|---|---|
| Calculated formula | C22 H22 Cl4 Cu N4 S4 |
| SMILES | Cl[Cu]([n]1ccc(cc1)SCSc1cc[nH+]cc1)([n]1ccc(cc1)SCSc1cc[nH+]cc1)Cl.[Cl-].[Cl-] |
| Title of publication | Metal to Ligand Interactions and Hydrogen Bonding in the Design of Metallosupramolecular Compounds: Effect of pH and Aprotic Solvents on the Nature of Materials Based on Bis(4-pyridylthio)methane and Copper(II) Chloride |
| Authors of publication | Lago, Ana Belén; Carballo, Rosa; García-Martínez, Emilia; Vázquez-López, Ezequiel M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 59 |
| a | 10.458 ± 0.0016 Å |
| b | 14.53 ± 0.002 Å |
| c | 18.41 ± 0.003 Å |
| α | 90° |
| β | 92.112 ± 0.003° |
| γ | 90° |
| Cell volume | 2795.6 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1748 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179531 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/00. |
4500091.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500091.cif |
| 34340 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500088, 4500089, 4500090, 4500091, 4500092, 4500093 via cif-deposit CGI script. |
4500091.cif |
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Users of the data should acknowledge the original authors of the
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