Information card for entry 4340938

Structure parameters

• Formula: H64 Na9 Nd O68 W10
• Calculated formula: Na9 Nd O68 W10
• SMILES: [O]1[W]234(=O)O[W]567(=O)O[W]891(=O)O[W]1%10(O3)(=O)O[W](O2)(=O)(O5)([O]4681)=[O][Nd]123([O]=7)([O]=%10)([O]=9)[O]=[W]456([O]789[W]%10%11(O6)(O[W]7(O1)(O4)(O[W]8(O2)(O[W]9(O3)(O5)(=O)O%11)(=O)O%10)=O)=O)=O.[Na+].O.O.[Na+].O.[Na+].O.O.O.O.[Na+].O.[Na+].O.O.[Na+].O.O.[Na+].O.O.O.O.O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Construction of a general library for the rational design of nanomagnets and spin qubits based on mononuclear f-block complexes. The polyoxometalate case.
• Authors of publication: Baldoví, José J; Clemente-Juan, Juan M; Coronado, Eugenio; Duan, Yan; Gaita-Ariño, Alejandro; Giménez-Saiz, Carlos
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 9976 - 9980
• a: 12.81263 ± 0.00019 Å
• b: 13.0074 ± 0.0002 Å
• c: 19.3992 ± 0.0004 Å
• α: 94.1224 ± 0.0015°
• β: 103.947 ± 0.0016°
• γ: 90.3027 ± 0.0012°
• Cell volume: 3128.76 ± 0.1 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No