CRYSTAL STRUCTURE OF THIOCYANATOTRIETHYLENETETRAMINECOPPER(II) THIOCYANATE

Crystals of [Cu(trien)SCN]NCS (trien = triethylenetetramine, C6N4H18) are orthorhombic. The space group is P212121 with four molecules in the unit cell of dimensions a = 10.803 (1), b = 9.381 (1), and c = 13.815 (2) Å. A total of 1836 independent reflections was measured with a Picker automatic diffractometer using Mo Kα radiation. The structure was refined by full-matrix least squares to a conventional R factor of 0.040% for the 1506 observed reflections. The coordination around the central copper atom is square pyramidal with the copper atom about 0.4 Å above the plane of the four nitrogen atoms of the ligand molecule. The Cu-N basal plane bond length has a mean value of 2.016 (4) Å. The fifth, apical, position is occupied by the sulfur atom of a thiocyanate group; the Cu-S bond length is 2.607 (2) Å. © 1969, American Chemical Society. All rights reserved.