Two tricyclohexyltin heteroaromatic carboxylates [Cy3Sn(ClPyCOO)(H2O)] (1), [Cy3Sn(PyCOO)(H2O)] (2) (Cy=cyclohexyl) were synthesized by the reactions of 2-chloronicotinie acid (ClPyCOOH) and nicotinic acid (PyCOOH) with tricyclohexyltin hydroxide, respectively. The structures have been characterized by IR, H-1 NMR spectra and elemental analysis. Theirs crystal structures have been determined by X-ray diffraction. The crystals both belong to monoclinic system, space group C2/c. The crystallographic parameters of complex 1: a=2.018 97(5) nm, b=1.361 16(4) nm, c=1.957 58(5) nm, beta=104.815 0(1.0)degrees, Z=8, V=5.2009(2) nm(3), D-c=1.386 g.cm(-3), mu(Mo K alpha) =1.108 mm(-1), F(000)=2 240, R-1=0.0437, wR(2)=0.1380. The complex 2: a=2.00544(14) nm, b=1.355 58(10) nm, c=1.9113 8(14) nm, beta=107.260(3), Z=8, V=4.9622(6) nm(3), D-c=1.361 g.cm(-3), mu(Mo K alpha)=1.052 mm(-1), F(000)=2 112, R-1=0.035 2, wR(2)=0.112 5. The tin atoms of two complexes are five-coordinated trigonal bipyramid configuration. The 21) network structures of two complexes are formed by the hydrogen bonds. The stabilities, the orbital energies and composition characteristics of some frontier molecular orbitals of the complexes have been investigated with the aid of G98W software. CCDC: 809069, 1; 832584, 2.
