Information card for entry 4302315

Structure parameters

• Formula: C47 H58 Cl4 F9 Gd N4 Ni2 O20 S3
• Calculated formula: C47 H58 Cl4 F9 Gd N4 Ni2 O20 S3
• SMILES: c12c3cccc1C=[N]1CC(C[N]4=Cc5cccc6c5[O]5[Ni]14([O]2[Gd]1245([O]5c7c(cccc7[O]2C)C=[N]2CC(C[N]7=Cc9cccc(c9[O]1[Ni]527[OH2])[O]4C)(C)C)([O]6C)([O]3C)[OH2])[OH2])(C)C.C(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(Cl)Cl
• Title of publication: Experimental Evidence for the Participation of 5d Gd^III^ Orbitals in the Magnetic Interaction in Ni‒Gd Complexes
• Authors of publication: Costes, Jean-Pierre; Yamaguchi, Tomoka; Kojima, Masaaki; Vendier, Laure
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5555 - 5561
• a: 16.8541 ± 0.0003 Å
• b: 16.2088 ± 0.0003 Å
• c: 24.2499 ± 0.0005 Å
• α: 90°
• β: 104.645 ± 0.002°
• γ: 90°
• Cell volume: 6409.5 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 9
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4338579
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No