Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4114502
Preview
| Coordinates | 4114502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H52 Ce Mn8 N0 O40 |
|---|---|
| Calculated formula | C24 H36 Ce Mn8 O40 |
| SMILES | C1(C)=[O][Mn]234([O]5[Ce]6789%10%11[O]3[Mn]3%12%13([O]7[Mn]7%14([O]3C(C)=[O][Mn]3%15([O]6[Mn]6%16([O]3C(C)=[O][Mn]3%17([O]8[Mn]8%18([O]3C(=[O][Mn]5([O]2C(C)=[O]%12)(O1)([O]%118)[O]=C(C)O%18)C)([OH2])[O]=C(C)O%17)([O]96)[O]=C(C)O%16)([OH2])[O]=C(C)O%15)([O]%107)[O]=C(C)O%14)([OH2])[O]=C(C)O%13)[O]=C(O4)C)[OH2].O.O.O.O |
| Title of publication | Template Synthesis and Single-Molecule Magnetism Properties of a Complex with Spin S=16 and a [Mn8O8]8+ Saddle-Like Core |
| Authors of publication | Anastasios J. Tasiopoulos; Wolfgang Wernsdorfer; Brian Moulton; Michael J. Zaworotko; George Christou |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 15274 - 15275 |
| a | 23.947 ± 0.006 Å |
| b | 23.947 ± 0.006 Å |
| c | 9.953 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5708 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 82 |
| Hermann-Mauguin space group symbol | I -4 |
| Hall space group symbol | I -4 |
| Residual factor for all reflections | 0.1496 |
| Residual factor for significantly intense reflections | 0.0899 |
| Weighted residual factors for significantly intense reflections | 0.2163 |
| Weighted residual factors for all reflections included in the refinement | 0.245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178916 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/45. |
4114502.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114502.cif |
| 67830 | 2012-10-05 | cif/ Adding structures of 4114502 via cif-deposit CGI script. |
4114502.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.