Information card for entry 4345125

Structure parameters

• Formula: Er H70 Na9 O71 W10
• Calculated formula: Er Na9 O71 W10
• SMILES: [W]1234(=[O][Er]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: 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: 12.7088 ± 0.0005 Å
• b: 13.0573 ± 0.0004 Å
• c: 20.4641 ± 0.0009 Å
• α: 82.785 ± 0.003°
• β: 74.592 ± 0.004°
• γ: 88.803 ± 0.003°
• Cell volume: 3247.6 ± 0.2 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: 0.0517
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No