Information card for entry 7044100

Structure parameters

• Formula: C52 H55 Cl2 N12 O14 Yb
• Calculated formula: C52 H55 Cl2 N12 O14 Yb
• SMILES: [Yb]12([N](NC(=[O]1)c1nc(ccc1)C(=O)N/N=C/c1cccc(OC)c1O)=Cc1cccc(OC)c1O2)([O]=CN(C)C)([O]=CN(C)C)(Cl)Cl.n1c(cccc1C(=O)N/N=C/c1cccc(OC)c1O)C(=O)N/N=C/c1cccc(OC)c1O
• Title of publication: Single-Ion Magnetism in Seven-Coordinate YbIII Complexes with Distorted D5h Coordination Geometry
• Authors of publication: Wu, Dongqing; Shao, Dong; Wei, Xiaoqin; Shen, Fu-Xing; Shi, Le; Zhang, Yiquan; Wang, Xin-Yi
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.65 ± 0.002 Å
• b: 15.01 ± 0.002 Å
• c: 16.825 ± 0.002 Å
• α: 105.277 ± 0.002°
• β: 102.9 ± 0.002°
• γ: 115.093 ± 0.002°
• Cell volume: 2781.4 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No