Crystal and molecular structures of bis[.mu.-9,9,9-trifluoro-8-(trifluoromethyl)-6-methyl-5-azanon-5-ene-1,8-diolato(2-)-.mu.-0,N,0']-dicopper(II), Cu2C20H26F12N2O4, and bis[.mu.-8,8,8-trifluoro-7-(trifluoromethyl)-5-methyl-4-azaoct-4-ene-1,7-diolato(2-)-.mu.-0,N,0']-dicopper(II), Cu2C18H22F12N2O4. Effects of varying chelate ring size on geometry and antiferromagnetic exchange in di-.mu.-oxo-bridged dinuclear copper(II) complexes
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The crystal and molecular structures of bis[µ-9,9,9-trifluoro-8-(trifluoromethyl)-6-methyl-5-azanon-5-ene-l,8-diolato- (2-)-µ-0,N,O']-dicopper(II), CU2C20H26F12N2O4 (1), and bis[µ-8,8,8-trifluoro-7-(trifluoromethyl)-5-methyl-4-azaoct-4- ene-l,7-diolato(2-)-µ-0,N,O'|-dicopper(II), Cu2C18H22F12N204 (2), have been determined by single-crystal X-ray diffraction methods. Compound 2 conforms to the space group P21/c with cell constants a = 9.144 (2) Á, b = 11.364 (3) Á, c = 12.008 (2) Á, β = 97.05 (10)°, and V = 1238 (1) A1 23. Refinement based on 1879 reflections with I > 3 σ(I) gave RF = 0. 039 and Rwf = 0.061. Compound 1 is Pbca with a = 12.486 (3) A,b= 19.387 (4) A, c = 10.754 (2) A, and V = 2603 (2) A3. Least-squares refinement using 1905 reflections with I > 3 σ(I ) gave RF = 0.032 and RwF = 0.045. Both structures are dinuclear with the halves related by a center of symmetry. Cu-Cu distances are 2.995 (2) A for 2 and 3.014 A for 1. The structural data are considered with respect to several theories which attempt to explain diamagnetic interactions in dinuclear copper(II) complexes, and the idea that trigonality about the bridging oxygen may be important in these interactions is supported. © 1981, American Chemical Society. All rights reserved.
author list (cited authors)
Timmons, J. H., Martin, J., Martell, A. E., Rudolf, P., Clearfield, A., Loeb, S. J., & Willis, C. J.