Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7225281
Preview
| Coordinates | 7225281.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Cu2 H32 O56 Si W12 |
|---|---|
| Calculated formula | Cu2 O56 Si W12 |
| SMILES | [W]1234([O]56[W]78(O3)(O[W]39%10([O]%11%12[W]%13(O4)(O[W]4%14([O]%15%16[W]%17%18(O[W]%19%20([O]%21([W](O%10)(O8)(O%19)(O[W]8%21(O%20)(O[W]%15(O%18)(O%14)(O[W]%11(O%13)(O9)(O8)=O)=O)=O)=O)[Si]6%12%16)(O[W]5(O2)(O7)(O%17)=O)=O)(O4)=O)(O1)=O)(O3)=O)O[Cu]([OH2])([OH2])([OH2])([OH2])[OH2])=O)O[Cu]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O |
| Title of publication | Disorder and polymorphism in Cu(ii)-polyoxometalate complexes: [Cu1.5(H2O)7.5PW12O40]·4.75H2O, cis- & trans-[Cu2(H2O)10SiW12O40]·6H2O |
| Authors of publication | Bajpe, Sneha R.; Henke, Sebastian; Lee, Jung-Hoon; Bristowe, Paul D.; Cheetham, Anthony K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 28 |
| Pages of publication | 5327 |
| a | 12.9789 ± 0.0006 Å |
| b | 22.2778 ± 0.001 Å |
| c | 15.469 ± 0.0005 Å |
| α | 90° |
| β | 94.527 ± 0.004° |
| γ | 90° |
| Cell volume | 4458.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0505 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185267 (current) | 2016-08-07 | cif/ Updating files of 7225280, 7225281, 7225282, 7225283 Original log message: Adding full bibliography for 7225280--7225283.cif. |
7225281.cif |
| 183035 | 2016-05-20 | cif/ Adding structures of 7225280, 7225281, 7225282, 7225283 via cif-deposit CGI script. |
7225281.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.