Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1529376
Preview
| Coordinates | 1529376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | O80 P2 Ti4 W20 |
|---|---|
| Calculated formula | O80 P2 Ti4 W20 |
| SMILES | P123=[O]4[W]567(O[Ti]89%10%11O[W]%124(O5)(=O)O[W]45%13(O[W]%14%15%16(O[Ti]%17%18(O[W]%19([O]1%14)(O[W]1%14(O6)(=O)[O]62[W]2(O7)(O1)(O[W]1([O]34[W](O%16)(O%13)(O[W]6(O%19)(O%14)(O2)=O)(O1)=O)(O%12)(O5)=O)=O)(=O)O%15)([O]8[O]9%17)[O]1[Ti]234(O[W]567([O]8=P9%12[O]%13[W]%14%15%16(O[Ti]%17%19(O[W]%20%13(O%14)(=O)O[W]%13%14%21(O[W]8(O2)(O6)(=O)O[W]26([O]%12%13[W](O%20)(O%14)(O[W]8%12([O]%139[W](O%15)(O5)(=O)(O8)O[W]%13(O7)(O2)(O%12)=O)(O%16)=O)(O6)=O)(O%21)=O)=O)([O]3[O]4%17)[O]%10[O]%11%19)=O)=O)[O]%181)=O)=O)=O |
| Title of publication | Synthesis and oxidation catalysis of a Ti-substituted phosphotungstate, and identification of the active oxygen species |
| Authors of publication | Takahashi, Eri; Kamata, Keigo; Kikukawa, Yuji; Sato, Sota; Suzuki, Kosuke; Yamaguchi, Kazuya; Mizuno, Noritaka |
| Journal of publication | Catal. Sci. Technol. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 4778 |
| a | 20.57 ± 0.004 Å |
| b | 34.716 ± 0.007 Å |
| c | 54.711 ± 0.011 Å |
| α | 88.88 ± 0.03° |
| β | 85.12 ± 0.03° |
| γ | 79.8 ± 0.03° |
| Cell volume | 38312 ± 14 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1414 |
| Residual factor for significantly intense reflections | 0.0999 |
| Weighted residual factors for significantly intense reflections | 0.2311 |
| Weighted residual factors for all reflections included in the refinement | 0.247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.95 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 170920 (current) | 2015-12-09 | cif/ Updating files of 1529375, 1529376 Original log message: Adding full bibliography for 1529375--1529376.cif. |
1529376.cif |
| 153292 | 2015-08-08 | cif/ Adding structures of 1529375, 1529376 via cif-deposit CGI script. |
1529376.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.