Information card for entry 7040478

Structure parameters

• Formula: C72 H148 Er Mo10 N9 O39
• Calculated formula: C72 H148 Er Mo10 N9 O39
• SMILES: [Er]123456(O[Mo]789(=O)O[Mo]%10%11(O1)(=O)O[Mo]1%12(O2)(=O)O[Mo]2(O3)(=O)(O7)[O]8%101[Mo]([O]9C)([O]%11C)([O]%12C)([O]2C)N=Nc1ccc(N(=O)=O)cc1)O[Mo]123(=O)O[Mo]78(O4)(=O)O[Mo]49(O5)(=O)O[Mo]5(O6)(=O)(O1)[O]274[Mo]([O]3C)([O]8C)([O]9C)([O]5C)N=Nc1ccc(N(=O)=O)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O1CCCC1
• 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: 25.7069 ± 0.0005 Å
• b: 21.3819 ± 0.0004 Å
• c: 19.9702 ± 0.0003 Å
• α: 90°
• β: 107.23 ± 0.001°
• γ: 90°
• Cell volume: 10484.3 ± 0.3 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No