The Fe(III) complex of N,N',N''-tris(3-hydroxy-6 methyl-2-pyridyl-methyl)-1,4,7-triazacyclononane Fe(C27H33N6O3.C6H6.2H(2)O)
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The crystal structure of FeC27H33N6O3. C6H6.2H20 has been determined. This complex is orthorhombic and crystallizes in space group P21212 with cell parameters a = 13.226(4), b = 19.410(6), c = 12.779(4), V = 3281(2)3, Z = 4 and Mr = 659.61. RF = 0.056 for 1626 observed reflections with >3 () and 199 variables. The structure consists of a neutral complex of FeC27H33N6O3 with Fe(III) in a slightly distorted octahedral environment coordinated to three tertiary amino nitrogen atoms and three phenolate-like oxygen atoms (FeN3O3). The average Fe-N distance = 2.22, Fe-O = 1.91. The twist angle of 54.0 is nearly the value expected for a purely octahedral complex (60) and a correlation between the twist angle and the stability of the complex in solution is suggested. 1995, Taylor & Francis Group, LLC. All rights reserved.