Information card for entry 4345121

Structure parameters

• Formula: H69 Na9 Nd O70.5 W10
• Calculated formula: Na9 Nd O70.5 W10
• SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Nd]123456([O]=[W]789(O[W]%10%11(O[W]%12%13(O[W]%14(O8)(=O)([O]9%10%13[W](O%12)(O%14)(O%11)(=[O]6)=O)=[O]4)(O7)=O)(=O)=[O]3)=O)[O]=[W]346(O[W]78(O[W]9%10(O[W]%11(O[W](O9)(=O)([O]47%10%11)(O8)O6)(O3)(=O)=[O]2)(=O)=[O]5)(=O)=[O]1)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Magnetic Excitations in Polyoxotungstate-Supported Lanthanoid Single-Molecule Magnets: An Inelastic Neutron Scattering and ab Initio Study.
• Authors of publication: Vonci, Michele; Giansiracusa, Marcus J.; Van den Heuvel, Willem; Gable, Robert W.; Moubaraki, Boujemaa; Murray, Keith S.; Yu, Dehong; Mole, Richard A.; Soncini, Alessandro; Boskovic, Colette
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 378 - 394
• a: 18.2697 ± 0.0005 Å
• b: 18.4818 ± 0.0004 Å
• c: 20.8278 ± 0.0006 Å
• α: 113.503 ± 0.002°
• β: 97.778 ± 0.002°
• γ: 90.3643 ± 0.0019°
• Cell volume: 6375.8 ± 0.3 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No