Information card for entry 4348980

Structure parameters

• Formula: C110 H128 Cu4 N5 O16 Tb
• Calculated formula: C110 H48 Cu4 N5 O16 Tb
• SMILES: [Tb]1234([O]5[Cu]6(Oc7cc8ccccc8cc57)[O]1c1c(O6)cc5ccccc5c1)([O]1[Cu]5([O]4c4cc6c(cccc6)cc4O5)Oc4c1cc1c(c4)cccc1)([O]1[Cu]4([O]2c2cc5ccccc5cc2O4)Oc2c1cc1c(c2)cccc1)[O]1[Cu]2(Oc4c1cc1c(c4)cccc1)Oc1c([O]32)cc2c(c1)cccc2.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
• Title of publication: ‘All three-in-one’: ferromagnetic interactions, single-molecule magnetism and magnetocaloric properties in a new family of [Cu4Ln] (LnIII = Gd, Tb, Dy) clusters
• Authors of publication: Richardson, Paul; Alexandropoulos, Dimitris I.; Cunha-Silva, Luís; Lorusso, Giulia; Evangelisti, Marco; Tang, Jinkui; Stamatatos, Theocharis C.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 945
• a: 30.3009 ± 0.0019 Å
• b: 30.3009 ± 0.0019 Å
• c: 23.5735 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21644 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No