Information card for entry 7040472

Structure parameters

• Formula: C96 H204 Er Mo16 N13 O52
• Calculated formula: C64 H144 Er Mo16 N4 O52
• SMILES: [Er]123456(O[Mo]789(=O)[O]%10[Mo]%11%12%13(O1)O[Mo]1(O[Mo]%14%10(=O)([O]9[Mo]9%10%15([O]%168%12[Mo]8(O2)([O]%11[Mo](O1)(=O)([O]98)([O]%13%14%15)=O)(=O)O[Mo]%16(O3)(=O)(O7)O%10)=O)=O)(=O)=O)O[Mo]123(=O)O[Mo]78(O4)(=O)O[Mo]49(O5)(=O)[O]5[Mo]%10%11%12(O6)O[Mo]6(O[Mo]%135([O]9[Mo]5([O]274%11)([O]3[Mo]([O]1%10)(=O)(O6)([O]%12%135)=O)(O8)=O)(=O)=O)(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Single ion magnets based on lanthanoid polyoxomolybdate complexes.
• Authors of publication: Baldoví, José J; Duan, Yan; Bustos, Carlos; Cardona-Serra, Salvador; Gouzerh, Pierre; Villanneau, Richard; Gontard, Geoffrey; Clemente-Juan, Juan M; Gaita-Ariño, Alejandro; Giménez-Saiz, Carlos; Proust, Anna; Coronado, Eugenio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 42
• Pages of publication: 16653 - 16660
• a: 17.811 ± 0.0003 Å
• b: 33.158 ± 0.0005 Å
• c: 48.1554 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 28439.5 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1576
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2688
• Weighted residual factors for all reflections included in the refinement: 0.3039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No