Information card for entry 4340698

Structure parameters

• Formula: C84 H82 Mn N8 Ni4 O16
• Calculated formula: C84 H82 Mn N8 Ni4 O16
• SMILES: c12C=[N]3CCC[N]4[Ni]563([O]([Mn]37(OC(=[O]5)c5c(O)cccc5)([O]5c8ccccc8C=[N]8CCC[N]9=Cc%10ccccc%10[O]3[Ni]589([O]=C(O7)c3ccccc3O)[OH]C)[O]6c3ccccc3C=4)c1cccc2)[OH]C.[N]12=Cc3ccccc3O[Ni]32[N](CCC1)=Cc1ccccc1O3.[N]12CCC[N]3=Cc4ccccc4O[Ni]23Oc2ccccc2C=1
• Title of publication: Ferro- to Antiferromagnetic Crossover Angle in Diphenoxido- and Carboxylato-Bridged Trinuclear Ni(II)2-Mn(II) Complexes: Experimental Observations and Theoretical Rationalization.
• Authors of publication: Seth, Piya; Figuerola, Albert; Jover, Jesús; Ruiz, Eliseo; Ghosh, Ashutosh
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9296 - 9305
• a: 12.004 ± 0.005 Å
• b: 12.166 ± 0.005 Å
• c: 14.238 ± 0.005 Å
• α: 89.107 ± 0.005°
• β: 69.512 ± 0.005°
• γ: 88.037 ± 0.005°
• Cell volume: 1946.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0456
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No