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Information card for entry 7118630
Preview
| Coordinates | 7118630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | H72 Na9 O72 Tb W10 |
|---|---|
| Calculated formula | Na8.998 O72 Tb W10 |
| SMILES | [O]1[W]234([O]567[W]89(O3)(=O)=[O][Tb]3%10%11%12([O]=4)([O]=[W]47(O[W]16(=O)(O8)O[W]5(O2)(=[O]3)(O4)=O)(O9)=O)[O]=[W]123(=O)O[W]45(=[O]%10)(=O)O[W]67(=[O]%11)(=O)O[W]8(=[O]%12)(O1)(=O)[O]246[W](O3)(O5)(O7)(O8)=O)=O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.[Na+].O.O.O.[Na+].O.O.[Na+].O.[Na+].O.[Na+].O.[Na+].O.O.[Na+].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 | 12.8949 ± 0.0005 Å |
| b | 13.1098 ± 0.0005 Å |
| c | 20.9057 ± 0.0007 Å |
| α | 76.956 ± 0.003° |
| β | 83.954 ± 0.003° |
| γ | 77.348 ± 0.003° |
| Cell volume | 3353.5 ± 0.2 Å3 |
| Cell temperature | 131.1 ± 0.1 K |
| Ambient diffraction temperature | 131.1 ± 0.1 K |
| 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 | 0.0439 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7118630.cif |
| 175127 | 2016-01-27 | cif/ Adding structures of 7118629, 7118630, 7118631 via cif-deposit CGI script. |
7118630.cif |
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Users of the data should acknowledge the original authors of the
structural data.