物理化学学报 >> 1988, Vol. 4 >> Issue (01): 80-83.doi: 10.3866/PKU.WHXB19880116

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1,7,10,16-四氧-4,13-二氮杂环十八烷硫氰酸钴(Ⅱ)——配合物的分子与晶体结构

缪方明; 王瑾玲; 阎世平; 王耕霖   

  1. 天津师范大学化学系; 南开大学化学系 天津
  • 收稿日期:1986-08-18 修回日期:1987-03-23 发布日期:1988-02-15
  • 通讯作者: 缪方明

THE CRYSTAL AND MOLECULAR STRUCTURE OF THE COMPLEX OF 1,7,10,16-TETROXA-4,13-DIAZACYCLOOCTADECANE WITH COBALT (Ⅱ) THIOCYANATE

Miao Fangming*; Wang Jinling;
Yan Shiping; Wang Genglin   

  1. Department of chemistry; Tianjin Normal University
    Department of Chemistry; Nankai University
  • Received:1986-08-18 Revised:1987-03-23 Published:1988-02-15
  • Contact: Miao Fangming

Abstract: The crystal and molecular structure of the title compound has been determined by CAD4 single crystal diffractometer, using graphite monochromated Mo-K_α radiation. The crystal belongs to monoclinic system with space group P2_1α and crystallography data: α=0.7667(2), b=1.4802(8), c=0.8676(1) nm, β=101.46(2)°, V=0.965 nm, z=2. The molecular formula of the compocnd is Co(SCN)_2.C_(14)H_(26)O_4N_2, and M=525.58.
The crystal structure was solved by heavy atom method and refined by full matrix least squares with isotropic thermal parameters for H atoms and anisotropic for the others, using 1847 unique reflections having I>3σ. The final discrepancy factors R=0.041, R_w=0.037.
The crystal consists of discrete isolated molecules. The molecule is crystallographically centrosymmetric as shown in Fig.1. The Co atom is coordinated by two O and four N atoms octahedrally. The bond lengths Co-N(2) is 2.165, Co-N(1) 2.039 and Co-O(1) 0.2295 nm. The conformation of the ligand molecules in the complex was found to be significantly diffrent with those for the free ligand.