Turner, Scott S., Day, Peter, Gelbrich, Thomas and Hursthouse, Michael B. (2001) New molecular charge transfer salts of BEDT-TTF, bis(ethylenedithio) tetrathiafulvalene, with thiocyanato-complex anions: (BEDT-TTF)4 Fe(NCS)6·CH2Cl2 and (BEDT-TTF)2 Cr(NCS)4(bipym)·0.15H2O. Journal of Solid State Chemistry, 159 (2), 385-390. (doi:10.1006/jssc.2001.9170).
Abstract
Two new charge transfer salts of BEDT-TTF, bis (ethylenedithio) tetrathiafulvalene, with thiocyanato-metal complex anions have been synthesized and characterized as (BEDT-TTF)4[Fe(NCS)6].CH2Cl2 and (BEDT-TTF)2[Cr(NCS)4 (bipym)]·0.15H2O, where bipym = 2,2 ' -bipyrimidine. The Fe salt, I, crystallizes in the P-l (No. 2) space group at 150 K with a = 10.629(1) Angstrom, b = 12.099(1) Angstrom, c = 16.062(2) Angstrom, alpha = 99.61(1)degrees, beta = 90.87(1)degrees, gamma = 112.92(1)degrees, and V = 1868.5(6) Angstrom (3). At 150 K th, C, salt, II, crystallizes in the P-1 (No. 2) space group with a = 9.243(2), b = 11.781(2), c = 22.925(5) Angstrom. alpha = 93.76(3), beta = 101.51(3), gamma = 105.45(3)degrees, V= 2339.0(8) Angstrom (3), and Z = 2. Both salts exhibit close S···S contacts between the anion and cation components and in II there is no pi -stacking between the bipym group and the BEDT-TTF molecules. Both salts are paramagnetic with C = 4.926 I and C = 1.819 II with small negative Weiss constants of -0.19 and -0.26, respectively. Therefore, the S S contacts alone do not promote correlated magnetic effects as seen in other thiocyanato salts that also contain pi -stacking. Each compound is a semiconductor and has two crystallographically independent BEDT-TTF molecules for which bond length analysis give charges of +0.9 ± 0.1/ +0.6 ± 0.1 for I and +0.3 ± 0.1/ +0.9 ± 0.1 for II.
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