Information card for entry 7054677

Structure parameters

• Formula: C29 H28 F12 Gd N5 Ni O11
• Calculated formula: C29 H28 F12 Gd N5 Ni O11
• SMILES: c12c3cccc1C=[N]1CCC[N]4=Cc5cccc6c5[O]5[Gd]78(OC(=CC(=[O]7)C(F)(F)F)C(F)(F)F)([O]2[Ni]145(N=N#N)[OH2])([O]3C)([O]6C)([O]=C(C(F)(F)F)C=C(C(F)(F)F)O8)[OH2].O
• Title of publication: Synthesis, structures and magnetism of heterodinuclear Ni‒Ln complexes: field-induced single-molecule magnet behavior in the dysprosium analogue
• Authors of publication: Lu, Xing-Yun; Liu, Yu-Qing; Deng, Xiao-Wei; Zhu, Zhao-Xia; Yao, Min-Xia; Jing, Su
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 5
• Pages of publication: 3467
• a: 18.351 ± 0.003 Å
• b: 10.8682 ± 0.0015 Å
• c: 19.911 ± 0.003 Å
• α: 90°
• β: 106.184 ± 0.002°
• γ: 90°
• Cell volume: 3813.7 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0671
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No