CONFORMATION OF PENTAAZAMACROCYCLICS .2. DETERMINATION OF 2 DISORDERED STRUCTURES (15-ANE N5)CU(II) AND (16-ANE N5)NI(II) USING MOLECULAR MECHANICS

被引：12

作者：

BOEYENS, JCA

OOSTHUIZEN, EL

机构：

[1] Department of Chemistry, University of the Witwatersrand, Johannesburg, 2050, P O Wits

来源：

JOURNAL OF CRYSTALLOGRAPHIC AND SPECTROSCOPIC RESEARCH | 1992年 / 22卷 / 01期

关键词：

D O I：

10.1007/BF01161355

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The crystal structures of [Cu(15-ane N5)](ClO4)2 and [{Ni(16-ane N5)}2Br] Br0.125 (ClO4)2.875 are reported. Diffraction data (Mo K-alpha) were measured with a CAD-4 diffractometer. The macrocyclic arrangement was found to be disordered in both cases, and refinement was done by optimizing rigid fragments obtained by molecular mechanics. Disorder consisted primarily of two macrocyclics in the asymmetric unit, related by elements of local symmetry. For the nickel compound this was complicated by random distribution of bromide and perchlorate units over common sites. The copper is in square-pyramidal coordination with equatorial bonds of 1.99 angstrom and an apical of 2.21 angstrom. Two nickel ions complete their respective coordination octahedra through a shared bromide on a mirror plane.

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页码：3 / 7

页数：5

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