Information card for entry 7059599

Structure parameters

• Formula: C108 H92 Cl6 Ho3 N6 O18
• Calculated formula: C103 H78 Ho3 N6 O16
• SMILES: [Ho]123456([O]7[Ho]89%10%11(OC(=CC(=[O]9)c9ccccc9)c9ccccc9)(OC(=CC(=[O]%10)c9ccccc9)c9ccccc9)[O]2=C(N[N]6=Cc2ccccc2[O]3[Ho]2369([O]=C(C=C(O3)c3ccccc3)c3ccccc3)([O]4=C(N[N]5=Cc3c7cccc3)c3[n]9c(ccc3)CO2)OC(=CC(=[O]6)c2ccccc2)c2ccccc2)c2[n]%11c(CO8)ccc2)[O]=C(C=C(O1)c1ccccc1)c1ccccc1
• Title of publication: Construction of a family of Ln3 clusters using multidentate Schiff base and β-diketonate ligands: fluorescence properties, magnetocaloric effect and slow magnetic relaxation
• Authors of publication: Wang, Wen-Min; Gao, Yu; Yue, Rong-Xin; Qiao, Na; Wang, Dan-Tong; Shi, Ying; Zhang, Huan; Cui, Jian-Zhong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 22
• Pages of publication: 9230 - 9237
• a: 25.3968 ± 0.0015 Å
• b: 17.4468 ± 0.0009 Å
• c: 23.7526 ± 0.0011 Å
• α: 90°
• β: 104.614 ± 0.0019°
• γ: 90°
• Cell volume: 10184.1 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.99 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: 0.0804
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No