Synthesis and x-ray crystal structure of a CuII-theophylline complex: [Cu(theo)2 (H2O)3]·2H2O

Begum, Noor Shahina and Manohar, Hattikudur (1994) Synthesis and x-ray crystal structure of a CuII-theophylline complex: [Cu(theo)2 (H2O)3]·2H2O. In: Polyhedron, 13 (2). pp. 307-312.

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Abstract

The complex [Cu-II (theo)(2)(H2O)(3)].2H(2)O (theo = theophylline) was obtained from aqueous solution. The crystals belong to the monoclinic system, space group P2(1)/n, and are reflection twins about the (001) face. The structure was solved using data from a twinned crystal and refined to final R and R(W) values of 0.069 and 0.064, respectively. Copper has a square-pyramidal coordination with two thee molecules coordinating through N(7) at equatorial positions. The remaining sites are occupied by water molecules. O(6) of one of the thee molecules is at the other axial site at a longer distance of 3.18 Angstrom. This could lead to an alternate (4+1+1) octahedral coordination geometry for Cu-II. The packing is stabilized by stacking interactions between the theophylline moieties at an average separation of 3.46 Angstrom.

Item Type:	Journal Article
Publication:	Polyhedron
Publisher:	Elsevier science
Additional Information:	Copyright of this article belongs to Elsevier science.
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	13 Apr 2011 10:52
Last Modified:	13 Apr 2011 10:52
URI:	http://eprints.iisc.ac.in/id/eprint/36858

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