混合三烃基锡有机酸酯化合物构效关系　（Ⅰ）二环己基－甲基－2，4－二溴－β－甲基苯氧乙酸锡酯　及二环己基－甲基－2－甲氧基－4－丙烯基苯氧乙酸锡酯的晶体结构和分子结构

Structural and Biocidal Properties of Mixed Trialkyltin Derivatives(Ⅰ) Crystal and Molecular Structures of 2,4-Br_2C_6H_3OCH (CH_3) CO_2Sn (C_6H_(11)) 2CH_3 and 2-OCH_3-4-CH_3CH=CHC_6H_3OCH_2CO_2Sn(C_6H_(11))2CH_3·(H_2O)

报道２，４－Ｂｒ２Ｃ６Ｈ３ＯＣＨ（ＣＮ３）ＣＯ２Ｓｎ（Ｃ６Ｈ１１）２ＣＵ３（１）和２－ＯＣＨ３－４－ＣＨ３ＣＨ＝ＣＨＣ６Ｈ３ＯＣＨ２ＣＯ２Ｓｎ（Ｃ６Ｈ１１）２ＣＨ３（Ｈ２Ｏ）（Ⅱ）的晶体结构和分子结构。（Ⅰ）单斜晶系，空间群Ｐ２１／ｃ，ａ＝１３．０６７（３），ｂ＝１０．５９４（３），ｃ＝１８．１５７（４），β＝１０６．９９（２）°，Ｚ＝４，Ｄｃ＝１．６７２ｇ／ｃｍ３，Ｖ＝２４０３．７３，μ＝４３．７３１ｃｍ－１，Ｍｒ＝６２２．９９，Ｆ（０００）＝１２３２；（Ⅱ）单斜晶系，空间群Ｐ２１／ｎ，ａ＝１０．４０９（１），ｂ＝ １２．５７０（２），ｃ＝２０．６６４（２），β＝８３．５１（１）°，Ｚ＝４，Ｄｃ＝１．２８１ｇ／ｃｍ３，Ｖ＝２６８６．４Ａ３，μ＝９．７６１ｃｍ－１，Ｍｒ＝５３９．２８，Ｆ（０００）＝１１２０．最后的偏离因子，化合物（Ⅰ）Ｒ＝０．０４６，Ｒω＝０．０４６；化合物（Ⅱ）Ｒ＝０．０４９，Ｒω＝０．０４７。晶体结构解析表明，化合物（Ⅰ）和（Ⅱ）中的锡均被配体的３个碳和２个氧原子配位，配位原子呈畸变三角双锥构型；化合物中的环己基均为椅式构象；化合物（Ⅱ）中，配位水分子和另一分子的羰基氧与芳环上的甲基氧?

The crystal and molecular structures of 2,4-Br2C6H3OCH(CH3) CO2Sn(C6H11),CH3(Ⅰ)and 2-OCH3-4-CH3CH=CHC6H3OCH2CO2Sn(C6H11)2CH3(H2O)(Ⅱ) are reported here. The crystallographic data are as follows:Two crystals are monoclinic,space group of(Ⅰ) is P21/c,a=13.067(3),b=10.594(3),c=18.157(4),β=106.99(2)°,V=24037A3,Z=4,Dc=1. 672 g/cm3,Mr=622.99,μ=43.731 cm(-1),F(000)=1232.the final R=0.046,Rω=0. 046for 2856 reflections withⅠ>3σ(Ⅰ);Space group of (Ⅱ) is P21/n,a=10.409(1),b=12.570(2),c=20.664(2),β=83.51(1)°,V=2686.4A,Z=4,Dc=1.281 g/cm3,Mr=539.28,μ=9.761 cm-1,F(000)=1120,the final R=0.049,Rω=0.047 for 3081 reflections with Ⅰ>3σ(Ⅰ) .The tin atoms in both title compounds have five ligands of 3 carbon and 2 oxygen atoms,forming a distorted triangle-dicone,the cyclohexyls in above compounds are the conformation of chair.In crystal(Ⅱ),the H2O coordinating with Sn forms two strong hydrogen bonds with the carbonyl and methyloxyl oxygen atoms of other molecule.The dihedral angles between axatyl and benzle planes are 77.37°and 153.48°respectively.