Information card for entry 7118630

Structure parameters

• 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 ų
• 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