Information card for entry 7117569

Structure parameters

• Formula: C40 H40 Br4 Cl2 Dy F6 N4 O8 P Zn2
• Calculated formula: C40 H40 Br4 Cl2 Dy F6 N4 O8 P Zn2
• SMILES: C1=[O][Dy]23456([O]7c8c1cc(cc8C[N]1(C)[Zn]87([N](CC1)(Cc1c([O]28)c(cc(Br)c1)C=[O]3)C)Cl)Br)[O]=Cc1c2c(cc(c1)Br)C[N]1(C)[Zn]3([N](CC1)(C)Cc1c([O]53)c(cc(Br)c1)C=[O]6)([O]42)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Increasing the effective energy barrier promoted by the change of a counteranion in a Zn-Dy-Zn SMM: slow relaxation via the second excited state.
• Authors of publication: Oyarzabal, I.; Ruiz, J.; Ruiz, E.; Aravena, D.; Seco, J. M.; Colacio, E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 62
• Pages of publication: 12353 - 12356
• a: 17.1014 ± 0.0002 Å
• b: 18.2552 ± 0.0003 Å
• c: 15.9346 ± 0.0002 Å
• α: 90°
• β: 97.4595 ± 0.0012°
• γ: 90°
• Cell volume: 4932.51 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No