Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7025419
Preview
| Coordinates | 7025419.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H32 Cu4 K Mo18 N8 O77 P6 |
|---|---|
| Calculated formula | C40 H32 Cu4 K Mo18 N8 O77 P6 |
| SMILES | [K]12345678[O]9[Mo]%10%11%12(O[Mo]%13%14%15([O]%16=P%179[O]9%18[Mo]%19%20(O[Mo]%21%18(O%14)(O[Mo]%14%189([O]%20[Mo]9%20([O]%19=P%19([O]2[Mo]2([O]1[Mo](=[O][Cu]1([OH2])(OP%22(=[O]6)O[Mo]6(O[Mo]%23%24(O[Mo]%25%26(O%15)(O[Mo]%15%27(O%10)(O[Mo]([O]=P%10([O]5[Mo]5(O[Mo]([O]%25%10)(O%26)(O%23)(=O)O[Mo]%16(O%13)(O[Mo](OP([O]32)([O]%14%20)=[O][Cu]2([n]3c(c%10[n]2cccc%10)cccc3)[OH2])([O]4%17)(O5)(O%18)=O)(=O)O%21)(O6)(=O)O%22)[O]8%27)(O%24)(=O)OP(O7)(O%15)=[O][Cu]2([n]3c(c4[n]2cccc4)cccc3)[OH2])=O)=O)=O)(=O)O[Mo](=O)(=O)=O)[n]2ccccc2c2[n]1cccc2)=O)(=[O][Cu]1([OH2])(O%19)[n]2ccccc2c2[n]1cccc2)(O9)=O)O%12)(=O)=O)=O)=O)(=O)O%11)=O)=O.O |
| Title of publication | P6Mo18O73 heteropolyanion and its four-copper complex: theoretical and experimental investigation. |
| Authors of publication | Zhang, Fu-Qiang; Zhang, Xian-Ming; Fang, Rui-Qin; Wu, Hai-Shun |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 35 |
| Pages of publication | 8256 - 8260 |
| a | 17.8478 ± 0.0016 Å |
| b | 27.3104 ± 0.0016 Å |
| c | 23.9024 ± 0.0016 Å |
| α | 90° |
| β | 100.017 ± 0.002° |
| γ | 90° |
| Cell volume | 11473.2 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179960 (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 7/02/54. |
7025419.cif |
| 93039 | 2014-01-12 | cif/ Adding structures of 7025419 via cif-deposit CGI script. |
7025419.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.