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The crystal and molecular structure of (2-fluoro-3-pyridyl)(4-iodophenyl)borinic 8-oxyquinolinate has been determined at room temperature at pressures ranging from ambient to 4.9 GPa in approximately 1 GPa steps. The crystal structure symmetry is conserved during the compression while the a, b and c unit cell dimensions were compressed by 7.5%, 8.0% and 6.9%, respectively. The crystal cell volume decreased by 19.4%. The analysis of the compression of the crystal was supported by computational results obtained with the PASCAL code. They proved that the crystal compression proceeds almost isotropically. A combination of Hirshfeld surface analysis and PIXEL calculations indicated the formation of multiple new contacts involving fluorine⋯fluorine and iodine⋯π-density. Energies of interactions calculated for the observed motifs present in the crystal were rationalized on the basis of contacts observed for these motifs. Further analysis based on the Marcus model was performed to trace the possible changes in the charge transport properties of the crystal. The analysis showed that electron and hole transport properties are not affected in the same way by the compression. However, hydrostatic pressure did not affect which charge transport (electron or hole) is the dominant one for this material.

crystengcomm

Effect of high pressure on the crystal structure and charge transport properties of the (2-fluoro-3-pyridyl)(4-iodophenyl)borinic 8-oxyquinolinate complex