Crystal structures for the HP polymorph of pirEtalpha compound

The crystal structures of the pirEt-alpha isomer of compound in its ambient pressure as well as high-pressure phase have been determined by means of single-crystal X-ray diffraction at ambient pressure at 100K and 300K as well as at 0.82 GPa, just before and just after a structural phase transition.The dataset consists of 4 files with the final structure models and scattering factors obtained from X-ray diffraction data in crystallographic format (a .cif file)piret_a_300_disorder.cifpiret_a_100.cifESRF_2022_0012_0p8GPa.cifESRF_2022_0012_0p8GPa.cifThe files are complete and necessary to automatically repeat the crystal structure refinements by uploading them into Olex2.##Structure solution and refinement Structures were solved using SXELXS/SHELXT and refined using SHELXL (Sheldrick, 2015) within Olex2 graphical environment (Dolomanov et al., 2009; Bourhis et al., 2015). The hydrogen atom positions were constrained to their closest carbons and had their atomic displacement parameters defined using the riding approximation. In the case of the multi-crystal approach, no further restraints or constraints were necessary. In the cases of limited data coverage (i.e. datasets collected with a membrane DAC), a number of chemically-viable geometrical similarity restraints on C–C distances and atomic displacement parameters were applied during structure refinement.