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Information card for entry 1509250
Preview
| Coordinates | 1509250.cif |
|---|---|
| Structure factors | 1509250.hkl |
| Original paper (by DOI) | HTML |
| Formula | C34 H26 Cl4 Cu2 N20 O16 |
|---|---|
| Calculated formula | C34 H26 Cl4 Cu2 N20 O16 |
| SMILES | [Cu]12([n]3cnn4cccnc34)([n]3ccc[n]4[Cu]5([n]6cnn7cccnc67)([n]6ccc[n]2c6c34)[n]2cccnc2c2nccc[n]52)[n]2cccnc2c2nccc[n]12.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | New Metal Complexes with 1,2,4-Triazolo[1,5-a]Pyrimidines and the Chelating Ligand 1,3-Propanediamine |
| Authors of publication | Ana B. Caballero; Clotilde Marín; Inmaculada Ramírez-Macías; Antonio Rodríquez-Diéguez; Miguel Quirós; Juan M. Salas; Manuel Sanchéz-Moreno |
| Journal of publication | Polyhedron |
| Year of publication | 2012 |
| Journal volume | 33 |
| Pages of publication | 137 - 144 |
| a | 12.2871 ± 0.0008 Å |
| b | 13.2034 ± 0.0008 Å |
| c | 14.452 ± 0.0009 Å |
| α | 90° |
| β | 101.121 ± 0.001° |
| γ | 90° |
| Cell volume | 2300.5 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0539 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.1395 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181862 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1509250.cif 1509250.hkl |
| 180706 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1509250.cif 1509250.hkl |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1509250.cif 1509250.hkl |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1509250.cif 1509250.hkl |
| 82083 | 2013-04-22 | cif/ hkl/ Adding structures of 1509250 via cif-deposit CGI script. |
1509250.cif 1509250.hkl |
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Users of the data should acknowledge the original authors of the
structural data.