Information card for entry 7056676

Structure parameters

• Formula: C32 H113 Er Ge2 Mo22 N8 O100
• Calculated formula: C20 H50 Er Ge2 Mo22 N5 O83
• SMILES: C1COCC[NH2+]1.C1COCC[NH2+]1.C1COCC[NH2+]1.C1COCC[NH2+]1.C1COCC[NH2+]1.O1[Mo]234(O[Mo]567(O[Mo]89(O[Mo]%10%11%12(O[Mo]%13%14%15(O[Er]%16%17%181(O[Mo]1%19(O2)(=O)O[Mo]2%20(O[Mo]%21([O]%22%13[Ge]%13([O]52[Mo]2(O[Mo](O[Mo]%22(O%15)(O2)(=O)O%21)(O%10)([O]8%11%13)(O9)=O)(O7)(O%20)=O)[O]31)(O%14)(=O)O%19)(O6)=O)(O[Mo]1235([O]6[Ge]78[O]9%10[Mo]%11%13(O[Mo]%14%159(O[Mo]9%19%20(O[Mo]%21([O]89[Mo]8(O%19)(O[Mo]9%19(O[Mo]56([O]%18)(O2)(=O)O8)(O[Mo]2(O%14)(O[Mo](O[Mo]%10(O%17)(=O)(O%11)O%15)([O]792)(O%19)(O%16)=O)(=O)O%20)=O)(=O)O%21)(O%13)(=O)O3)=O)=O)(O1)=O)=O)O%12)=O)=O)(=O)O4)=O)=O
• Title of publication: New series of mononuclear lanthanide single molecule magnets based on sandwich-type germanomolybdates [Ln(GeMo11O39)2]13- (Ln = ErIII, GdIII, DyIII or TbIII)
• Authors of publication: Jin, Zhanbin; Bai, Jie; Wei, Tingting; Li, Fengyan; Song, Chunli; Luo, Xinze; Xu, Lin
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 22
• Pages of publication: 13490 - 13494
• a: 13.1184 ± 0.0006 Å
• b: 12.6369 ± 0.0005 Å
• c: 32.3036 ± 0.0012 Å
• α: 90°
• β: 96.168 ± 0.004°
• γ: 90°
• Cell volume: 5324.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No