Information card for entry 7715456

Structure parameters

• Formula: C74 H63 Dy2 N13 O25 Zn2
• Calculated formula: C74 H63 Dy2 N13 O25 Zn2
• SMILES: [Dy]12345([O](c6c(cc(C)cc6C[OH]3)C=[N]3c6cccc7c6[n]6ccc7)[Zn]7368[O]1c1c(C=[N]7c3c6[n]8cccc6ccc3)cc(cc1C[OH]4)C)([O]=C(O[Dy]13467([O](c8c(cc(cc8C=[N]8c9c%10[n]%11cccc%10ccc9)C)C[OH]4)[Zn]849%11[O]1c1c(cc(cc1C[OH]3)C)C=[N]4c1c3[n]9cccc3ccc1)([O]=N(=O)O6)ON(=[O]7)=O)C)([O]=N(=O)O5)[O]=N(O2)=O.N(=O)(=O)[O-]
• Title of publication: Effect of diamagnetic Zn(II) ions on the SMM properties of a series of trinuclear ZnDy₂ and tetranuclear Zn₂Dy₂ (Ln^III = Dy, Tb, Gd) complexes: combined experimental and theoretical studies.
• Authors of publication: Shukla, Pooja; Tarannum, Ibtesham; Roy, Soumalya; Rajput, Amit; Lama, Prem; Singh, Saurabh Kumar; Kłak, Julia; Lee, Junseong; Das, Sourav
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 7053 - 7066
• a: 11.9906 ± 0.0009 Å
• b: 15.9962 ± 0.0011 Å
• c: 22.9493 ± 0.0015 Å
• α: 76.896 ± 0.003°
• β: 75.14 ± 0.003°
• γ: 83.179 ± 0.004°
• Cell volume: 4135.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 297.65 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No