Information card for entry 1564059

Structure parameters

• Formula: C51 H41 Cu F30 Gd N6 O16
• Calculated formula: C51 H41 Cu F30 Gd N6 O16
• SMILES: [Gd]123([O]=C(C=C(O3)C(F)(F)F)C(F)(F)F)(ON3C(=N(=O)C(C3(C)C)(C)C)c3c[n]([Cu]45(OC(=CC(=[O]4)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]5)C(F)(F)F)C(F)(F)F)[n]4cc(OC)cc(c4)C4N(O[Gd]567([O]=C(C=C(O7)C(F)(F)F)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O6)C(F)(F)F)(OC(=CC(=[O]5)C(F)(F)F)C(F)(F)F)ON5C(=N(=O)C(C5(C)C)(C)C)c5c[n]([Cu]67(OC(=CC(=[O]7)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]6)C(F)(F)F)C(F)(F)F)cc(OC)c5)C(C(N=4=O)(C)C)(C)C)cc(OC)c3)([O]=C(C(F)(F)F)C=C(O2)C(F)(F)F)(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)ON1C(=N(=O)C(C1(C)C)(C)C)c1cncc(OC)c1
• Title of publication: Structure changes from radical-3d ring dimer to radical-3d-4f 1D chain with different magnetic properties
• Authors of publication: Hu, Peng; Wu, Yan-Ni; Zhao, Yan-Hua; Cao, Jiang-Fei; Lai, Jia-Long; Ma, Dan-Yu; Zhu, Li-Li; Xiao, Feng-Ping
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 512
• Pages of publication: 119867
• a: 30.704 ± 0.004 Å
• b: 10.3832 ± 0.0013 Å
• c: 22.267 ± 0.003 Å
• α: 90°
• β: 108.813 ± 0.003°
• γ: 90°
• Cell volume: 6719.6 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No