A 2D coordination polymer with brick-wall network topology based on the [Cu(NCS) 2 (pn)] monomer A.O. Legendre a , A.E. Mauro a, * , J.G. Ferreira b , S.R. Ananias b , R.H.A. Santos b , Adelino V.G. Netto a a Instituto de Quı ´mica de Araraquara, UNESP, C.P. 355, 14801-970, Araraquara SP, Brazil b Instituto de Quı ´mica de Sa ˜o Carlos, USP, C.P. 780, 13560-970, Sa ˜o Carlos SP, Brazil Received 28 March 2007; accepted 4 April 2007 Abstract The new complex [Cu(NCS) 2 (pn)] (1) (pn = 1,3-propanediamine) has been synthesized and characterized by elemental analysis, infra- red and electronic spectroscopy. Single crystal X-ray diffraction studies revealed that complex 1 is made up of neutral [Cu(NCS) 2 (pn)] units which are connected by l-1,3,3-thiocyanato groups to yield a 2D metal-organic framework with a brick-wall network topology. Intermolecular hydrogen bonds of the type NHSCN and NHNCS are also responsible for the stabilization of the crystal structure. Ó 2007 Elsevier B.V. All rights reserved. Keywords: Supramolecular chemistry; Self-assembly; Copper(II); Coordination polymer; Hydrogen bonding The research field of coordination polymers becomes one of the most exciting and active of current chemistry. Such fascinating compounds are object of increasing interest, not only because they might develop into technologically relevant materials, but also due to the variety of their func- tional topologies [1]. In this context, pseudohalides ðN  3 ; NCO  ; NCS  Þ represent a good choice for designing unusual coordination polymers due to the ability of these groups to act as exo-bidentate ligands [2]. In addition to their coordination capability, the strong H-bonding accep- tor nature of the pseudohalides is very useful to create mul- tidimensional supramolecular structures [3]. Focusing our interest on the coordination and supramolecular chemistry of pseudohalide metal compounds [4], we report herein the synthesis, spectroscopic properties and thermal behavior of the polymeric copper(II) complex [Cu(NCS) 2 (pn)] (1), whose molecular and crystal structures were determined by single-crystal X-ray diffraction. Compound 1 was prepared by adding 1,3-propanedi- amine (0.04 cm 3 , 0.05 mmols) to a solution of Cu(NO 3 ) 2 Æ 3H 2 O (121 mg, 0.50 mmol) in ethanol, followed by drop wise addition of an aqueous solution of KNCS (98 mg, 1.00 mmols). The obtained blue suspension was fil- tered off and suitable single crystals for X-ray analysis [5] were collected from the evaporation of the filtrate. Yield: 90%. M.p. = 131 °C. The results of C, H, N and Cu ele- mental analysis 1 were in agreement with the formula. (Calcd for C 5 H 10 N 4 S 2 Cu: C, 23.66; H, 3.97; N, 22.07; Cu, 25.03. Found: C, 23.26; H, 4.17; N, 21.62; Cu, 25.02%). An ORTEP representation of 1, with ellipsoids using 50% of probability, for the structure of the asymmetric unit, with the atom labeling scheme, is shown in Fig. 1. The molecular structure of 1 revealed that the geometry around the Cu(II) is a highly elongated octahedron with CuN 4 S 2 chromophore. The coordination polyhedron is defined by four nitrogen atoms at the equatorial plane, 1387-7003/$ - see front matter Ó 2007 Elsevier B.V. All rights reserved. doi:10.1016/j.inoche.2007.04.005 * Corresponding author. Tel.: +55 01633016625; fax: +55 01633227932. E-mail address: mauro@iq.unesp.br (A.E. Mauro). 1 C, H, and N analysis were carried out with a CE Instruments EA1110 CHNS-O microanalyzer. The Cu content was determined following the literature procedure [6]. www.elsevier.com/locate/inoche Inorganic Chemistry Communications 10 (2007) 815–820 ARTICLE IN PRESS