Information card for entry 7111090

Structure parameters

• Formula: C54 H34 Cu2 F24 Gd2 N4 O16
• Calculated formula: C54 H34 Cu2 F24 Gd2 N4 O16
• SMILES: [Gd]12345(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O4)C(F)(F)F)[O]3[Cu]46[N](=Cc7cccc([O]2C)c7[O]14)CCN6C(c1c3cccc1)=[O][Gd]1234(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O4)C(F)(F)F)[O]3[Cu]46[N](=Cc7cccc([O]2C)c7[O]14)CCN6C(c1c3cccc1)=[O]5
• Title of publication: A cyclic tetranuclear Cu2Gd2 complex with an S = 8 ground state derived from ferromagnetic spin-coupling between copper(ii) and gadolinium(iii) ions arrayed alternately
• Authors of publication: Kido, Takafumi; Nagasato, Shigeyuki; Sunatsuki, Yukinari; Matsumoto, Naohide
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 21
• Pages of publication: 2113
• a: 11.054 ± 0.004 Å
• b: 16.173 ± 0.004 Å
• c: 10.284 ± 0.003 Å
• α: 105.96 ± 0.02°
• β: 114.61 ± 0.02°
• γ: 80.47 ± 0.03°
• Cell volume: 1604.4 ± 0.9 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.034
• Goodness-of-fit parameter for all reflections: 3.542
• Goodness-of-fit parameter for all reflections included in the refinement: 3.54
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No