Information card for entry 7056536

Structure parameters

• Formula: C170 H166 Cu2 Gd2 N8 Ni2 O34
• Calculated formula: C170 H166 Cu2 Gd2 N8 Ni2 O34
• SMILES: C1c2cc(cc3C=[N]4CCC[N]5=Cc6cc(cc7C=[N]8[Cu]9([N]=1O)[O](c23)[Ni]45([O]9c67)([OH]C)O[N]1=Cc2cc(cc3C=[N]4CCC[N]5=Cc6cc(cc7C=[N](O)[Cu]91[O](c67)[Ni]45([O]9c23)(O8)[OH]C)C)C)C)C.O1C(=CC(=[O][Gd]2341([O]=C(c1ccccc1)C=C(O2)c1ccccc1)(OC(=CC(=[O]3)c1ccccc1)c1ccccc1)[O]=C(c1ccccc1)C=C(c1ccccc1)O4)c1ccccc1)c1ccccc1.CO.CO.CO.O.O1C(=CC(=[O][Gd]2341([O]=C(c1ccccc1)C=C(O2)c1ccccc1)(OC(=CC(=[O]3)c1ccccc1)c1ccccc1)[O]=C(c1ccccc1)C=C(c1ccccc1)O4)c1ccccc1)c1ccccc1.CO.CO.CO.O
• 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: 17.2908 ± 0.0017 Å
• b: 22.264 ± 0.002 Å
• c: 21.455 ± 0.002 Å
• α: 90°
• β: 103.966 ± 0.007°
• γ: 90°
• Cell volume: 8015.2 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.136
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No