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Information card for entry 7044580
Preview
| Coordinates | 7044580.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | H13 I0.5 O37 W9 |
|---|---|
| Calculated formula | H13 I0.5 O37 W9 |
| Title of publication | Unveil the Relative Stability and Proton Binding of Non-Classical Wells-Dawson Isomers of [(NaF6)W18O54(OH)2]7‒ and [(SbO6)W18O54(OH)2]9‒: A DFT Study |
| Authors of publication | Zhang, Fuqiang; Gao, Jin-Ping; Yan, Li-Kai; Guan, Wei; Yao, Ru-Xin; Zhang, Xian-Ming |
| Journal of publication | Dalton Trans. |
| Year of publication | 2017 |
| a | 37.307 ± 0.002 Å |
| b | 37.307 ± 0.002 Å |
| c | 13.0641 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 15746.7 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.1041 |
| Residual factor for significantly intense reflections | 0.0769 |
| Weighted residual factors for significantly intense reflections | 0.19 |
| Weighted residual factors for all reflections included in the refinement | 0.2082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202394 (current) | 2017-10-28 | cif/ Adding structures of 7044580 via cif-deposit CGI script. |
7044580.cif |
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