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Weak interactions in chain polymers [M(μ-X)2L2]∞ (M = Zn, Cd; X = Cl, Br; L = substituted pyridine) – an electron density study

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Wang,  Ruimin
Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, D-52074 Aachen, Germany;
Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Lehmann,  Christian W.
Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Wang, R., Lehmann, C. W., & Englert, U. (2009). Weak interactions in chain polymers [M(μ-X)2L2]∞ (M = Zn, Cd; X = Cl, Br; L = substituted pyridine) – an electron density study. Acta Crystallographica Section B, 65(Part 5), 600-611. doi:10.1107/S0108768109028626.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000F-8F67-A
Abstract
The experimental electron-density distributions in crystals of five chain polymers [M(μ-X)2(py)2] (M = Zn, Cd; X = Cl, Br; py = 3,5-substituted pyridine) have been obtained from high-resolution X-ray diffraction data sets (sin θ/λ > 1.1 Å−1) at 100 K. Topological analyses following Bader's `Atoms in Molecules' approach not only confirmed the existence of (3, −1) critical points for the chemically reasonable and presumably strong covalent and coordinative bonds, but also for four different secondary interactions which are expected to play a role in stabilizing the polymeric structures which are unusual for Zn as the metal center. These weaker contacts comprise intra- and inter-strand C—H⋯X—M hydrogen bonds on the one hand and C—X⋯X—C interhalogen contacts on the other hand. According to the experimental electron-density studies, the non-classical hydrogen bonds are associated with higher electron density in the (3, −1) critical points than the halogen bonds and hence are the dominant interactions both with respect to intra- and inter-chain contacts.