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Updated: Apr 14, 2026
High Pressure Single Crystal Diffraction at PX^2
Published on: January 16, 2017
High-pressure single crystal X-ray diffraction study of the linear metal chain compound Co3(dpa)4Br2·CH2Cl2
S R Madsen1, J Overgaard, D Stalke
1Department of Chemistry and iNANO, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark. bo@chem.au.dk.
Abstract:
The crystal structure of the linear metal chain compound Co3(dpa)4Br2·CH2Cl2 (1) has been investigated up to a pressure of 13.6(2) GPa in a diamond anvil cell (DAC) using single crystal X-ray diffraction. The structure remains orthorhombic as the unit cell volume is reduced by 30% at 12.8 GPa. At 13.6(2) GPa the diffraction pattern is of very poor quality and not even reliable unit cell parameters can be determined. Peak broadening resulting from non-hydrostatic conditions was avoided by annealing the loaded DAC prior to data collection, allowing reliable structural models to be refined up to a pressure of 11.8(2) GPa. On increasing pressure, the disordered CH2Cl2 crystal solvent molecule gradually becomes redistributed from one site to another. Hirshfeld surface analysis suggests that the redistribution is a result of repulsive HH interactions. Pressure also affects the molecular geometry, in particular the Co-Co and Co-Br bond lengths which decrease by 4% and 12%, respectively, at 11.8(2) GPa.
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