Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019614
Preview
| Coordinates | 2019614.cif |
|---|---|
| Structure factors | 2019614.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[di-μ~3~-acetato-κ^6^<i>O</i>:<i>O</i>:<i>O</i>'-tetra-μ~2~-acetato-κ^4^<i>O</i>:<i>O</i>;κ^4^<i>O</i>:<i>O</i>'-diaquabis(pyridine-κ<i>N</i>)trimanganese(II)] |
|---|---|
| Formula | C22 H32 Mn3 N2 O14 |
| Calculated formula | C22 H32 Mn3 N2 O14 |
| SMILES | [Mn]1234(OC(C)=[O][Mn]([O]1C(C)O)([O]3C(=O)C)([OH2])[n]1ccccc1)OC(C)=[O][Mn]1([O]4C(=O)C)([OH2])([n]3ccccc3)[O]=C(C)[O]3[Mn]4([OH2])([n]5ccccc5)([O]=C([O]21)C)OC(C)=[O][Mn]123([O]4C(=O)C)OC(C)=[O][Mn]([O]1C(=O)C)([O]2C(=O)C)([OH2])[n]3ccccc3 |
| Title of publication | A candidate for a single-chain magnet: [Mn~3~(OAc)~6~(py)~2~(H~2~O)~2~]~<i>n~</i> (OAc is acetate and py is pyridine) |
| Authors of publication | Caballero-Jiménez, Judith; Reyes Ortega, Yasmi; Bernès, Sylvain; Escudero, Roberto |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| a | 8.1153 ± 0.0002 Å |
| b | 9.0404 ± 0.0002 Å |
| c | 10.0759 ± 0.0002 Å |
| α | 83.16 ± 0.001° |
| β | 81.994 ± 0.001° |
| γ | 77.423 ± 0.001° |
| Cell volume | 711.43 ± 0.03 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0218 |
| Residual factor for significantly intense reflections | 0.0196 |
| Weighted residual factors for significantly intense reflections | 0.0551 |
| Weighted residual factors for all reflections included in the refinement | 0.0565 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019614.cif 2019614.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019614.cif 2019614.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019614.cif 2019614.hkl |
| 119999 | 2014-07-11 | cif/ hkl/ Adding structures of 2019614 via cif-deposit CGI script. |
2019614.cif 2019614.hkl |
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.