Information card for entry 7043176

Structure parameters

• Chemical name: Bis-[Tetrakis-[2-((2-oxidoethylimino)methyl)phenolate]-tris(methanol)- tricopper(II) manganese(III)] Tetraisothiocyanatomanganate(II) Dimethanol solvate
• Formula: C84 H104 Cu6 Mn3 N12 O24 S4
• Calculated formula: C84 H104 Cu6 Mn3 N12 O24 S4
• SMILES: [Cu]123([N](=Cc4c(O1)cccc4)CC[O]12[Cu]245[N](=Cc6c(O2)cccc6)CC[O]5[Mn]25([N](=Cc6c(O2)cccc6)CC[O]35)([O]24[Cu]31[N](=Cc1c(O3)cccc1)CC2)[OH]C)[OH]C.[Cu]123(Oc4ccccc4C=[N]1CC[O]12[Cu]24Oc5ccccc5C=[N]4CC[O]2[Mn]241(Oc1ccccc1C=[N]4CC[O]2[Cu]12([N](=Cc4c(O1)cccc4)CC[O]32)[OH]C)[OH]C)[OH]C.[Mn](N=C=S)(N=C=S)(N=C=S)N=C=S.OC.OC.OC
• Title of publication: Details make the difference: a family of tetranuclear CuIIMnIII complexes with cube-like and double open cube-like cores
• Authors of publication: Stetsiuk, Oleh; Nesterova, Oksana V.; Kokozay, Vladimir N.; Domasevitch, Kostiantyn V.; Omelchenko, Iryna V.; Shishkin, Oleg V.; Vranovičová, Beata; Boča, Roman; Pombeiro, Armando J. L.; Petrusenko, Svitlana R.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.5453 ± 0.0004 Å
• b: 15.1781 ± 0.0004 Å
• c: 26.9837 ± 0.0009 Å
• α: 90.892 ± 0.002°
• β: 103.293 ± 0.002°
• γ: 114.678 ± 0.002°
• Cell volume: 4866.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1454
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No