Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 69, Part 1 (February 2013)

research papers

Acta Cryst. (2013). B69, 43-54    [ doi:10.1107/S2052519212050439 ]

Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnII complexes

F. Dumitru, Y.-M. Legrand, M. Barboiu and A. van der Lee

Abstract: The synthesis and characterization of a series of halogen-substituted pseudoterpyridine ZnII homoleptic mononuclear complexes, based on ligands L11-L44 [2,6-pyridinedicarboxaldehydebis(p-R-phenylimines), R = F, Cl, Br, I] are reported. Neither of the structures contain relatively strong classical hydrogen bonds (OH...O, NH...O, OH...N, NH...N) and the structure packing is thus determined by a subtle interplay of weaker interactions. Isostructurality of the four halogen analogues is very rare, and in this study -Br, -Cl and -F are found to be isostructural in different degrees, whereas -I is not. Interestingly, although it is closely isostructural to the -Cl and -Br compounds, the F analogue is shown not to form F...O bonds, while the Cl and the Br analogues do form Hal...O bonds. This raises an important question on the role of Hal...O bonds in the structuration of the crystal packing, particularly the stabilization effect. Similarly, while the CH...Hal interaction seems to give one-dimensional cohesion in the -Cl and -Br analogues, this feature is absent in the -F analogue, despite its close isostructurality. CH...O interactions appear to dominate to a first degree the cohesion between the anionic trifluoromethanesulfonate network and the cationic Zn-pyridinedicarboxaldehydebis(p-R-phenyl­imines) network. The analysis of these interactions is corroborated by reduced density gradient calculations based on promolecular densities.

Keywords: metallosupramolecular complexes; imine; self-assembly; weak hydrogen and halogen interactions.

hkldisplay filedownload file

Structure factor file (CIF format) (2138.7 kbytes)
[ doi:10.1107/S2052519212050439/eb5021L11sup2.hkl ]
Contains datablock L11

hkldisplay filedownload file

Structure factor file (CIF format) (1679.9 kbytes)
[ doi:10.1107/S2052519212050439/eb5021L22sup3.hkl ]
Contains datablock L22

hkldisplay filedownload file

Structure factor file (CIF format) (2475.1 kbytes)
[ doi:10.1107/S2052519212050439/eb5021L33sup4.hkl ]
Contains datablock L33

hkldisplay filedownload file

Structure factor file (CIF format) (1018.4 kbytes)
[ doi:10.1107/S2052519212050439/eb5021L44sup5.hkl ]
Contains datablock L44


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