Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7023427
Preview
| Coordinates | 7023427.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H66 Cl4 Mn3 N8 O14 |
|---|---|
| Calculated formula | C66 H66 Cl4 Mn3 N8 O14 |
| SMILES | C(=O)(c1ccccc1)O[Mn]1234OC(=[O][Mn]56([O]3C(c3ccccc3)=[O]4)([O]3C(c4ccccc4)=[O][Mn]43([n]3ccccc3C(=[N]4O6)C#N)(OC(=O)c3ccccc3)[O]=C(O5)c3ccccc3)O[N]2=C(c2[n]1cccc2)C#N)c1ccccc1.[NH2+](CC)CC.C(Cl)Cl.[NH2+](CC)CC.C(Cl)Cl |
| Title of publication | Manganese clusters derived from 2-pyridylcyanoxime: new topologies and a large spin ground state in pyridyloximate chemistry. |
| Authors of publication | Alcazar, Laura; Cordero, Beatriz; Esteban, Jordi; Tangoulis, Vassilis; Font-Bardia, Mercè; Calvet, Teresa; Escuer, Albert |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 34 |
| Pages of publication | 12334 - 12345 |
| a | 12.708 ± 0.003 Å |
| b | 24.299 ± 0.005 Å |
| c | 11.426 ± 0.003 Å |
| α | 90° |
| β | 100.26 ± 0.02° |
| γ | 90° |
| Cell volume | 3471.8 ± 1.4 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 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 | 0.0493 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179939 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/34. |
7023427.cif |
| 90531 | 2013-11-18 | cif/ Adding structures of 7023427, 7023428, 7023429, 7023430, 7023431, 7023432 via cif-deposit CGI script. |
7023427.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.