Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7206677
Preview
| Coordinates | 7206677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H22 Cd2 Cl4 N4 O2 |
|---|---|
| Calculated formula | C14 H22 Cd2 Cl4 N4 O2 |
| SMILES | c1(cc(C)n2CC[OH][Cd]3([n]12)([Cl][Cd]1([n]2c(cc(C)n2CC[OH]1)C)([Cl]3)Cl)Cl)C |
| Title of publication | Variable behaviour of flexible N,O-mixed pyrazole ligand towards Zn(ii), Cd(ii) and Hg(ii) ions. Synthesis, crystal structure and fluorescent properties |
| Authors of publication | Guerrero, Miguel; Pons, Josefina; Ros, Josep; Font-Bardia, Mercè; Vallcorba, Oriol; Rius, Jordi; Branchadell, Vicenç; Merkoçi, Arben |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 21 |
| Pages of publication | 6457 |
| a | 8.457 ± 0.005 Å |
| b | 8.555 ± 0.004 Å |
| c | 9.024 ± 0.005 Å |
| α | 73.9 ± 0.03° |
| β | 81.76 ± 0.04° |
| γ | 65.32 ± 0.02° |
| Cell volume | 569.7 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.232 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180397 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/66. |
7206677.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206677.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206677.cif |
| 29981 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206677, 7206678 via cif-deposit CGI script. |
7206677.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.