Information card for entry 7056537

Structure parameters

• Formula: C172 H170 Cu2 Ho2 N8 Ni2 O34
• Calculated formula: C172 H170 Cu2 Ho2 N8 Ni2 O34
• SMILES: [N]12CCC[N]3[Ni]452([O]2c6c(C=1)cc(cc6C=[N]([Cu]12([OH]C)[N](=Cc2cc(cc(C=3)c2[O]41)C)O)O[Ni]123([N]4=Cc6cc(cc7C=[N](O)[Cu]8([N](O5)=Cc5cc(cc(C=[N]1CCC4)c5[O]38)C)([O]2c67)[OH]C)C)[OH]C)C)[OH]C.O1C(=CC(=[O][Ho]2341(OC(=CC(=[O]2)c1ccccc1)c1ccccc1)(OC(=CC(c1ccccc1)=[O]3)c1ccccc1)OC(=CC(=[O]4)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.CO.CO.OC.O1C(=CC(=[O][Ho]2341(OC(=CC(=[O]2)c1ccccc1)c1ccccc1)(OC(=CC(c1ccccc1)=[O]3)c1ccccc1)OC(=CC(c1ccccc1)=[O]4)c1ccccc1)c1ccccc1)c1ccccc1.CO.CO.CO
• Title of publication: Synthesis, structures and magnetism of heterotrimetallic Ni-Cu-Ln complexes based on a dicompartmental imine-oxime ligand
• Authors of publication: Zhu, Zhao-Xia; Cai, Li-Zheng; Deng, Xiao-Wei; Zhou, Yanling; Yao, Min-Xia
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 19
• Pages of publication: 11097 - 11103
• a: 17.2892 ± 0.0007 Å
• b: 21.8955 ± 0.001 Å
• c: 21.2964 ± 0.0008 Å
• α: 90°
• β: 103.845 ± 0.003°
• γ: 90°
• Cell volume: 7827.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No