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Information card for entry 7118631
Preview
| Coordinates | 7118631.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Sodium terbium yttrium oxide hydrate |
|---|---|
| Formula | H70 Na9 O71 W10 Y |
| Calculated formula | Na9 O71 W10 Y |
| SMILES | [W]1234(=[O][Y]56789([O]=[W]%10%11(O1)(O[W]1%12([O]%133%10[W](O4)(O%11)(O[W]%13(O2)(=[O]8)(=O)O1)(O%12)=O)(=[O]9)=O)=O)[O]=[W]123(O[W]489(=O)O[W]%10([O]%1119[W](O4)(O%10)(=O)(O[W]%11(O8)(O2)(=O)=[O]7)=[O]6)(O3)(=O)=[O]5)=O)=O.[Na+].O.O.O.[Na+].O.O.[Na+].O.[Na+].O.O.[Na+].O.[Na+].O.O.O.O.[Na+].O.O.[Na+].O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue. |
| Authors of publication | Vonci, Michele; Giansiracusa, Marcus J.; Gable, Robert W.; Van den Heuvel, Willem; Latham, Kay; Moubaraki, Boujemaa; Murray, Keith S.; Yu, Dehong; Mole, Richard A.; Soncini, Alessandro; Boskovic, Colette |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 10 |
| Pages of publication | 2091 - 2094 |
| a | 12.7357 ± 0.0005 Å |
| b | 13.0732 ± 0.0004 Å |
| c | 20.4565 ± 0.0008 Å |
| α | 82.865 ± 0.003° |
| β | 74.492 ± 0.004° |
| γ | 88.859 ± 0.003° |
| Cell volume | 3256.2 ± 0.2 Å3 |
| Cell temperature | 130.01 ± 0.1 K |
| Ambient diffraction temperature | 130.01 ± 0.1 K |
| Ambient diffracton pressure | 101 kPa |
| 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 | 0.0446 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204136 (current) | 2017-12-10 | cif/7/ Updating space group information in entries 7105786, 7106158, 7116079, 7118002, 7118629, 7118630, 7118631, 7119705, 7154994, 7155997, 7155653. |
7118631.cif |
| 175127 | 2016-01-27 | cif/ Adding structures of 7118629, 7118630, 7118631 via cif-deposit CGI script. |
7118631.cif |
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Users of the data should acknowledge the original authors of the
structural data.