Meij Anna M M, Otto Stefanus, Roodt Andreas
Department of Chemistry, University of the Free State, PO Box 339, Bloemfontein 9300, South Africa.
Acta Crystallogr C. 2003 Sep;59(Pt 9):m352-4. doi: 10.1107/s010827010301521x. Epub 2003 Aug 9.
The crystal structure of the title compound, trans-Pd(NCS)(2)(C(6)H(13)N(3)P)(2)(2), is one of the few palladium(II) complexes containing two protonated water-soluble 1,3,5-triaza-7-phosphaadamantane (PTA) ligands reported to date. The compound displays a distorted square-planar geometry, with the Pd atom on an inversion centre and with the S atoms of the thiocyanate counter-ions occupying the axial positions above and below the equatorial plane described by the phosphine and thiocyanate ligands. Geometric parameters for the formal coordination polyhedron include a Pd--P distance of 2.2940 (8) A, a Pd--S distance of 2.3509 (8) A and a P--Pd--S angle of 89.45 (3) degrees. The effective cone angle for the PTA ligands was calculated as 114.5 degrees.
标题化合物反式-Pd(NCS)(2)(C(6)H(13)N(3)P)(2)(2)的晶体结构是迄今为止报道的少数含有两个质子化的水溶性1,3,5-三氮杂-7-磷金刚烷（PTA）配体的钯（II）配合物之一。该化合物呈现出扭曲的平面正方形几何构型，钯原子位于对称中心，硫氰酸根抗衡离子的硫原子占据由膦和硫氰酸根配体所描述的赤道平面上方和下方的轴向位置。形式配位多面体的几何参数包括钯-磷距离为2.2940(8) Å，钯-硫距离为2.3509(8) Å，磷-钯-硫角度为89.45(3)°。PTA配体的有效锥角经计算为114.5°。
