摘要
The crystal structure of the bis(barbiturato)triwater copper(Ⅱ) complex formulated as Cu(barb)2(HO2)3 (barb = barbiturato) has been determined by single-crystal X-ray diffraction. The analysis was carried out by direct and Fourier methods and the structure was refined by full-matrix least-square computations. The title compound crystallizes in orthorhombic, space group Fdd2 with a = 11.691(1), b = 30.200(4), c = 7.1901(9) , V = 2538.7(5) 3, Z = 8, C8H12CuN4O9, Mr = 371.76, Dc = 1.945 g/cm3, m(MoKa) = 1.781 mm-1, F(000) = 1512, the final R = 0.0347 and wR = 0.0766 for 827 observed reflections (I > 2s(I)). The copper atom is square- pyramidally bonded to the exocyclic oxygen atoms of the barbital anions (CuO, 1.976(3)) and the water molecules (CuO, 1.926(4) and 2.164(7) ?. The molecules are held together to form an extensive three-dimensional network via OH贩稯 and NH贩稯 hydrogen-bonded contacts.
The crystal structure of the bis(barbiturato)triwater copper(Ⅱ) complex formulated as Cu(barb)2(HO2)3 (barb = barbiturato) has been determined by single-crystal X-ray diffraction. The analysis was carried out by direct and Fourier methods and the structure was refined by full-matrix least-square computations. The title compound crystallizes in orthorhombic, space group Fdd2 with a = 11.691(1), b = 30.200(4), c = 7.1901(9) , V = 2538.7(5) 3, Z = 8, C8H12CuN4O9, Mr = 371.76, Dc = 1.945 g/cm3, m(MoKa) = 1.781 mm-1, F(000) = 1512, the final R = 0.0347 and wR = 0.0766 for 827 observed reflections (I > 2s(I)). The copper atom is square- pyramidally bonded to the exocyclic oxygen atoms of the barbital anions (CuO, 1.976(3)) and the water molecules (CuO, 1.926(4) and 2.164(7) ?. The molecules are held together to form an extensive three-dimensional network via OH贩稯 and NH贩稯 hydrogen-bonded contacts.
基金
This work was supported by the Chinese Academy of Sciences,the NNSFC (20073048) and NSF of Fujian province
