Information card for entry 7014846

Structure parameters

• Formula: C80 H129 O46 Tb9
• Calculated formula: C80 H121 O42 Tb9
• SMILES: CC1=CC(C)=[O][Tb]23456([O]1[Tb]1789%10([OH]%112[Tb]2%12%13%14([O](C(C)=CC(C)=[O]2)[Tb]2%15%16%11([O]3C(C)=CC(C)=[O]2)(OC(=CC(=[O]%15)C)C)[OH]5[Tb]235([OH]9%13)([OH]%14%16)([OH]6%10)[OH]6[Tb]9%10%11%13%14([O]=C(C)C=C(O9)C)[O]=C(C)C=C([O]%11[Tb]9%11%15%16([O]=C(C)C=C(O9)C)([O]=C(C)C=C([O]%11[Tb]9%11%17%18([O]=C(C)C=C(O9)C)([O]=C(C)C=C([O]%11[Tb]9%116([O]=C(C)C=C(O9)C)([O]=C(C)C=C([O]%10%11)C)([OH]3%17)[O]%14%16%18)C)[OH]2%15)C)[OH]5%13)C)([O]1C(C)=CC(C)=[O]7)OC(=CC(=[O]%12)C)C)OC(=CC(=[O]8)C)C)OC(=CC(=[O]4)C)C
• Title of publication: Hydrolytic synthesis and structural characterization of lanthanide-acetylacetonato/hydroxo cluster complexes‒a systematic study.
• Authors of publication: Wu, Yinglan; Morton, Scott; Kong, Xiangjian; Nichol, Gary S.; Zheng, Zhiping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 5
• Pages of publication: 1041 - 1046
• a: 18.8879 ± 0.0009 Å
• b: 18.8879 ± 0.0009 Å
• c: 15.3095 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5461.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No