Synthesis and Crystal Structure of a Cu²⁺ Supramolecular Complex [Na₂Cu（BTA）₂（H₂O）₈]·H₂O with a Three-dimensional Network Structure

【摘要】 A three-dimensional Cu2+ supramolecular complex [Na2Cu(BTA)2(H2O)8]·H2O 1 (H2BTA = bistetrazolylamine) was synthesized by reacting the aqueous solution of CuSO4·5H2O and H2BTA under stirring. The crystal structure of 1 was determined by single-crystal X-ray diffraction. The result indicates that 1 crystallizes in triclinic,space group P1,with a = 7.0518(2),b = 12.2692(2),c = 13.8583(3) ,α = 115.7260(10),β = 93.2440(10),γ = 98.3610(10)o,Mr = 573.90,V = 1059.01(4) 3,Z = 2,Dc = 1.800 g·cm-3,μ(MoKα) = 1.155 mm-1,F(000) = 586.0,S = 1.074,the final R = 0.0273 and wR = 0.0744 for 4334 observed reflections with Ⅰ > 2σ(Ⅰ). The Cu2+ ion is five-coordinated with a N4O1 donor set with τ = 0.153 according to the method of Addison et al. And the Na+ ions form an infinite main chain through bridging O atoms from coordinated water molecules. In 1,a three-dimensional supramolecular network is formed by O-H···O,O-H···N,N-H···O and N-H···N hydrogen bonds.更多还原

【Abstract】 A three-dimensional Cu2+ supramolecular complex [Na2Cu(BTA)2(H2O)8]·H2O 1 (H2BTA = bistetrazolylamine) was synthesized by reacting the aqueous solution of CuSO4·5H2O and H2BTA under stirring. The crystal structure of 1 was determined by single-crystal X-ray diffraction. The result indicates that 1 crystallizes in triclinic,space group P1,with a = 7.0518(2),b = 12.2692(2),c = 13.8583(3) ,α = 115.7260(10),β = 93.2440(10),γ = 98.3610(10)o,Mr = 573.90,V = 1059.01(4) 3,Z = 2,Dc = 1.800 g·cm-3,μ(MoKα) = 1.155 mm-1,F(000) = 586.0,S = 1.074,the final R = 0.0273 and wR = 0.0744 for 4334 observed reflections with Ⅰ > 2σ(Ⅰ). The Cu2+ ion is five-coordinated with a N4O1 donor set with τ = 0.153 according to the method of Addison et al. And the Na+ ions form an infinite main chain through bridging O atoms from coordinated water molecules. In 1,a three-dimensional supramolecular network is formed by O–H···O,O–H···N,N–H···O and N–H···N hydrogen bonds.更多还原