Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7040016
Preview
| Coordinates | 7040016.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Cu2(L-Cl-O-bdpa)(acetato)2]PF6.H2O |
|---|---|
| Formula | C36 H38 Cl Cu2 F6 N6 O6 P |
| Calculated formula | C36 H38 Cl Cu2 F6 N6 O6 P |
| SMILES | [Cu]123([O]4[Cu]56([N](Cc7c4c(cc(Cl)c7)C[N]2(Cc2cccc[n]12)Cc1cccc[n]31)(Cc1cccc[n]61)Cc1cccc[n]51)OC(=O)C)OC(=O)C.[P](F)(F)(F)(F)(F)[F-].O |
| Title of publication | Dinuclear metal(ii)-acetato complexes based on bicompartmental 4-chlorophenolate: syntheses, structures, magnetic properties, DNA interactions and phosphodiester hydrolysis. |
| Authors of publication | Massoud, Salah S.; Ledet, Catherine C.; Junk, Thomas; Bosch, Simone; Comba, Peter; Herchel, Radovan; Hošek, Jan; Trávníček, Zdeněk; Fischer, Roland C.; Mautner, Franz A. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 32 |
| Pages of publication | 12933 - 12950 |
| a | 11.039 ± 0.0002 Å |
| b | 27.5883 ± 0.0006 Å |
| c | 12.799 ± 0.0003 Å |
| α | 90° |
| β | 90.327 ± 0.001° |
| γ | 90° |
| Cell volume | 3897.84 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0785 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186438 (current) | 2016-09-10 | cif/ Updating files of 7040013, 7040014, 7040015, 7040016, 7040017, 7040018 Original log message: Adding full bibliography for 7040013--7040018.cif. |
7040016.cif |
| 184603 | 2016-07-22 | cif/ Adding structures of 7040013, 7040014, 7040015, 7040016, 7040017, 7040018 via cif-deposit CGI script. |
7040016.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.