Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7036636
Preview
| Coordinates | 7036636.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H72 B6 Cu3 F24 N24 O6 |
|---|---|
| Calculated formula | C30 H72 B6 Cu3 F24 N24 O6 |
| SMILES | [B](F)(F)(F)[F-].C(C)(C)(C)n1c[n]2[n](n1)[Cu]1([OH2])([n]3nn(C(C)(C)C)c[n]3[Cu]342([n]2cn(C(C)(C)C)n[n]12)[n]1cn(C(C)(C)C)n[n]1[Cu]([n]1nn(C(C)(C)C)c[n]31)([n]1nn(C(C)(C)C)c[n]41)([OH2])([OH2])[OH2])([OH2])[OH2].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Copper(ii) tetrafluoroborate complexes with the N(3),N(4)-bridging coordination of 1-(tert-butyl)-1H-tetrazole: synthesis, crystal structure and magnetic properties. |
| Authors of publication | Degtyarik, Mikhail M.; Lyakhov, Alexander S.; Ivashkevich, Ludmila S.; Matulis, Vitaly E.; Matulis, Vadim E.; Gruschinski, Sina; Voitekhovich, Sergei V.; Kersting, Berthold; Ivashkevich, Oleg A. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 42 |
| Pages of publication | 18518 - 18526 |
| a | 13.9962 ± 0.0001 Å |
| b | 13.9962 ± 0.0001 Å |
| c | 28.8072 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4887.11 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 171276 (current) | 2015-12-09 | cif/ Updating files of 7036634, 7036635, 7036636 Original log message: Adding full bibliography for 7036634--7036636.cif. |
7036636.cif |
| 158268 | 2015-09-24 | cif/ Adding structures of 7036634, 7036635, 7036636 via cif-deposit CGI script. |
7036636.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.