Information card for entry 7118629

Structure parameters

• Chemical name: Sodium terbium tungsten oxide hydrate
• Formula: H70 Na9 O71 Tb W10
• Calculated formula: Na9 O71 Tb W10
• SMILES: [W]1234(=[O][Tb]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: 12.7251 ± 0.0004 Å
• b: 13.0624 ± 0.0004 Å
• c: 20.4974 ± 0.0007 Å
• α: 82.857 ± 0.003°
• β: 74.521 ± 0.003°
• γ: 88.927 ± 0.003°
• Cell volume: 3257.65 ± 0.19 ų
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No