Synthesis,Crystal Structure and Quantum Chemistry of the Organooxotin Cluster [(μ-O)(μ-OH)Sn_2(n-Bu)_4]_2(C_5H_4NCO_2)_2

A novel organooxotin complex of di-μ-oxygen and di-μ-hydroxyl bridged tetra(bisbutyltin) bis(pyridine-4-carboxylate) has been synthesized by the reaction of n-Bu2SnO with pyridine-4-carboxylic acid and characterized by IR,1H NMR spectra and elemental analysis.The crystal structure has been determined by X-ray diffraction.It crystallizes in the monoclinic,space group P21/n with a=1.306 5(3) nm,b=1.314 5(2) nm,c=1.660 8(3) nm,β=96.180(5)°,V=2.835 7(9) nm3,Z=4,Dc =1.454 g·cm-3,μ(Mo Kα)=1.784 mm-1,F(000)=1 248,R1=0.044 9,wR2 =0.124 1(I2σ(I) observed reflections) and R1=0.088 7,wR2=0.175 6(all reflections).A total of 4 885(Rint=0.032 1) unique reflections were collected,of which 2 733 with I2σ(I) were observed.The crystal structure shows that the central Sn atom is five-coordinated to assume a distorted trigonal bipyramidal configuration.The complex belongs to centrosymmetric dimer structure with four-membered central endo-cyclic Sn2O2 units in which the bridging oxygen atoms are di-and tri-coordinated,respectively.In crystal,the molecules are packed in the unit cell in two-dimensional network structure through the hydrogen bond(N…H-O) interaction between the O4-H atom and one of the nitrogen of an adjacent molecule.CCDC: 715879.