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Citation: Miao Fangming*, Wang Jinling,
Yan Shiping, Wang Genglin. THE CRYSTAL AND MOLECULAR STRUCTURE OF THE COMPLEX OF 1,7,10,16-TETROXA-4,13-DIAZACYCLOOCTADECANE WITH COBALT (Ⅱ) THIOCYANATE[J]. Acta Physico-Chimica Sinica, ;1988, 4(01): 80-83. doi: 10.3866/PKU.WHXB19880116 shu

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

1.
Department of chemistry; Tianjin Normal University
Department of Chemistry; Nankai University

Received Date: 18 August 1986
Available Online: 15 February 1988

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.
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