Acta Crystallographica Section B

Structural Science

Volume 61, Part 2 (April 2005)

research papers

Acta Cryst. (2005). B61, 164-173 [ doi:10.1107/S010876810403294X ]

Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1H-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)

E. V. Peresypkina, M. B. Bushuev, A. V. Virovets, V. P. Krivopalov, L. G. Lavrenova and S. V. Larionov

Abstract: A novel pyrazolylpyrimidine ligand (L) and its complex CuLCl₂ were prepared and structurally characterized. The simultaneous crystallization of three polymorphs of CuLCl₂, green (G), emerald green (EG) and orange (O), was discovered. The molecular structures vary only slightly between the three forms. The Cu atom forms four coordinate bonds with the two N and two Cl atoms, and a shortened CuH contact with an H atom of the phenyl ring in L. The structural difference between polymorphs was analyzed with the boundary surfaces of molecular Voronoi-Dirichlet polyhedra. The difference in colour of the polymorphs is likely to be due to the different [pi] - [pi] stackings. There is no stacking in the G modification, but EG and O polymorphs demonstrate face-to-face and slipped stacking, resulting in dimers and infinite chains, respectively. The EG and O polymorphs are packed according to the hexagonal close-packing motif, while in G no special topology is found.

Keywords: polymorphism; - stacking; X-ray structural analysis; molecular crystal packing; topological analysis; pyrazolylpyrimidines.


	Structure factor file (CIF format) (109.2 kbytes) Contains datablock 1

	Structure factor file (CIF format) (246.5 kbytes) Contains datablock 2g

	Structure factor file (CIF format) (263.5 kbytes) Contains datablock 2eg

	Structure factor file (CIF format) (239.4 kbytes) Contains datablock 2o

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