Information card for entry 7117312

Structure parameters

• Chemical name: YbZn4-iqin
• Formula: C100 H100 F9 N19 O24 S3 Yb Zn4
• Calculated formula: C100 H100 F9 N19 O24 S3 Yb Zn4
• SMILES: [Yb]123([O]4[Zn]56([O]=C7N4[Zn]4([O]3N3[Zn]8([O]2N2[Zn]9([O]1N5C(=[O]9)c1[n]6c5c(cc1)cccc5)([n]1c(C2=[O]8)ccc2ccccc12)[n]1ccc2ccccc2c1)([n]1c(C3=[O]4)ccc2ccccc12)[n]1ccc2ccccc2c1)([n]1c7ccc2ccccc12)[n]1ccc2ccccc2c1)[n]1ccc2ccccc2c1)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].O=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: 'Half-sandwich' Yb^III^ single-ion magnets with metallacrowns
• Authors of publication: Quan-Wen Li; Jun-Liang Liu; Jian-Hua Jia; Yan-Cong Chen; Jiang Liu; Long-Fei Wang; Ming-Liang Tong
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 10291
• a: 16.1341 ± 0.0004 Å
• b: 42.5371 ± 0.001 Å
• c: 18.4653 ± 0.0004 Å
• α: 90°
• β: 93.131 ± 0.001°
• γ: 90°
• Cell volume: 12653.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.1016
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No