CRYSTAL AND MOLECULAR-STRUCTURE OF DIINDIUM TRIPHTHALOCYANINATE AT 300-K

The new complex diindium triphthalocyaninate has been synthesised in crystalline form from the reaction of In-Sn alloy with 1,2-dicyanobenzene at 210-degrees-C. It crystallizes in the triclinic system, space group P1BAR with Z = 1 in a unit cell of dimensions a = 14.492(3), b = 13.179(3), c = 11.493(2) angstrom, alpha = 113.96(2), beta = 97.1 5(2) and gamma = 66.1 3(2)-degrees. The structure was solved by Patterson and Fourier difference methods and refined by block-diagonal least-squares techniques to R = 0.0282, R' = 0.0372 and S = 1.22 for 7019 independent reflections having F0 > 4sigma(F). The centrosymmetric molecule consists of three phthalocyaninate ligands and two indium anions. The planes of the two peripheral ligands are parallel to each other, while the third central ligand is rotated about 37.5-degrees in relation to the peripheral rings. The mean intramolecular distance between phthalocyanine planes is 2.954(5) angstrom. The angle of inclination of the central to the peripheral planes is 5.2-degrees. The indium anions are located between the phthalocyaninate ligands and have six-co-ordinate geometry. The four In-N bonds involving isoindole nitrogens from peripheral phthalocyaninates [mean 2.223(3) angstrom] are shorter than the two involving isoindole nitrogens from the central phthalocyaninate [mean 2.350(3) angstrom. The intramolecular distance between indium atoms is 4.036(5) angstrom. The shortest intermolecular distance between neighbouring successive phthalocyanine planes is 3.477(5) angstrom.