Information card for entry 7042287

Structure parameters

• Formula: C41 H44 Br4 Cl2 Dy N5 O12 Zn2
• Calculated formula: C41 H44 Br4 Cl2 Dy N5 O12 Zn2
• SMILES: [Dy]123456([O]7[Zn]89(Cl)[N](Cc%10c7c(C=[O]1)cc(Br)c%10)(C)CC[N]9(C)Cc1c([O]38)c(cc(Br)c1)C=[O]4)[O]1[Zn]34(Cl)[N](Cc7c1c(C=[O]5)cc(Br)c7)(C)CC[N]4(C)Cc1c([O]63)c(cc(Br)c1)C=[O]2.N(=O)(=O)[O-].CO
• Title of publication: The effect of the disposition of coordinated oxygen atoms on the magnitude of the energy barrier for magnetization reversal in a family of linear trinuclear Zn-Dy-Zn complexes with a square-antiprism DyO8 coordination sphere.
• Authors of publication: Oyarzabal, Itziar; Rodríguez-Diéguez, Antonio; Barquín, Montserrat; Seco, José M; Colacio, Enrique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 4278 - 4286
• a: 11.82 ± 0.002 Å
• b: 12.875 ± 0.002 Å
• c: 15.948 ± 0.003 Å
• α: 98.179 ± 0.003°
• β: 94.615 ± 0.003°
• γ: 91.774 ± 0.003°
• Cell volume: 2392.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No