摘要：
The title compound {[(C_6H_5CH_2)_2Sn]_2(O)(Cl_2)}_2 has been synthesized by the reaction of bisbenzyltin dichloride with NaOH dilute solution,and its structure was determined by X-ray diffraction.The crystal belongs to monoclinic,space group C_2/c,with a=2.5081(17),b=1.0089(7),c=2.0909(14)nm,β=94.267(8)°,V=5.276(6)nm~3,Z=4,Dc=1.734 g/cm~3,μ(MoKa) =21.55 cm~(-1),F(000)=2704,R=0.0398 and Rw=0.1024.According to structural analysis,the tin atom adopts a distorted five-coordinate trigonal bipyramidal geometry,and the ladder-like structurc is shaped by one planar four-membered Sn_2O_2 ring together with two planar four-membered Sn_2OCl rings.
作者：
Wang Jian-Qiu;Zhang Fu-Xing;Kuang Dai-Zhi*;Feng Yong-Lan;Zhang Zhi-Jian;...
期刊：
Chinese Journal of Structural Chemistry,2009年28(5):597-601 ISSN：0254-5861
通讯作者：
Kuang Dai-Zhi
作者机构：
[Feng Yong-Lan; Kuang Dai-Zhi; Zhang Fu-Xing; Xu Zhi-Feng; Wang Jian-Qiu] Hengyang Normal Univ, Hunan Key Lab Funct Organomet Mat, Dept Chem & Mat Sci, Hengyang 421008, Hunan, Peoples R China.;[Zhang Zhi-Jian] Hengyang Normal Univ, Dept Life Sci, Hengyang 421008, Hunan, Peoples R China.
通讯机构：
[Kuang Dai-Zhi] H;Hengyang Normal Univ, Hunan Key Lab Funct Organomet Mat, Dept Chem & Mat Sci, Hengyang 421008, Hunan, Peoples R China.
关键词：
dibenzyltin dichloride;hydration;synthesis;crystal structure;ab initio method
摘要：
A novel organotin hydration dibenzyltin dichloride has been synthesized and its crystal structure was determined by X-ray diffraction. The crystal belongs to monoclinic, space group Pc with a = 1.1918(5), b = 0.6199(2), c = 1.1074(5) nm, β = 106.899(7)°, V= 0.7828(8) nm3, Z = 2, Dc = 1.654 g/cm3, μ(MoKa) = 19.59 cm-1, F(000) = 384, R = 0.0564 and RwR = 0.1427. The Sn-C bonds are 0.2140(9) and 0.2152(5) nm, Sn-Cl are 0.2385(4) and 0.2497(3) nm, and Sn-0 is 0.2388(7) nm. The tin atom is five-coordinated in a distorted trigonal bipyramidal configuration. The study on the title complex has been performed with quantum chemistry calculation by means of G98W package on the Lanl2dz basis set. The stability of the complex as well as the orbital energies and composition characteristics of some frontier molecular orbitals has been investigated.
摘要：
A Manganese(II) polymer {[Mn(bpdc)(bipy)(H2O)]·4.5H 2O}n has been synthesized (bpdc=2,2-bipyridine-3,3- dicarboxylate,bipy=4,4-bipyridine) and characterized by IR, UV, elemental analysis and X-ray crystal structure determination. It crystallizes in Monoclinic system, space group P2/n with a=1.010 13(8) nm, b=1.164 66(9) nm, c=2.147 40(16) nm, β=98.2220(10)°, V=2.500 4(3) nm3, Z=4, Dc=1.467 g·cm-3, F(000)=1 144, R1=0.049 0, wR2=0.141 2. The crystal structure shows that the Mn2+ ions have octahedral coordination geometry with two coordination situations. The Mn2+ (1) ion is coordinated with two N atoms of two bipy, and chelated by four O atoms from four carboxylate groups of two bpdc ligands. The neighbor Mn2+ (2) ion is coordinated with two oxygen atoms from two water, two N atoms of two 4,4-bipy and two O atoms from two carboxylate groups of two bpdc ligands. Mn(1) and Mn(2) ions are bridged by bpdc and bipy ligands, forming a novel 2D network.
摘要：
The tetra(o-cyanobenzyl)tin compound has been synthesized by the reaction of cyanobenzyl chloride with tin, and its molecular structure was characterized by elemental analysis, IR spectra, 1H NMR and X-ray diffraction. Crystal data for this compound: monoclinic, space group C2/c, Mr = 583.24, a = 1.9629(2), b = 1.05967(13), c = 1.41249(18) nm, β= 118.180(2)°, V = 2.5898(5) nm3, Z = 4, Dc =1.496 g/cm3, μ(MoKα) = 1.015 cm-1, F(000) = 1176, R = 0.0189, wR = 0.0497 (observed reflections with I > 2σ(I)) and R = 0.0218, wR = 0.0513 (all reflections). The molecular structure adopts a distorted tetrahedral geometry around the tin atom. The Sn...N weak interaction between the Sn and N atoms of cyano forms an intermolecular H-bonding, and the bond length is 0.3570 nm; the interaction between hydrogen of methylene and benzene ring of benzyl forms C-H...C with its bond length of 0.2817 nm; and the interaction among hydrogen of benzene ring and carbon of cyano forms Ph-H...C bond (0.2897 nm) of the σπ interaction. A 3D chain structure is formed by the above weak intermolecular interactions.
