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Figure 4
On the left, the volume per molecule obtained from DFT calculated models (solid, colored dots), experimentally obtained from SR-SCXD and SCXD (open circles with vertical lines) and SR-PXD (open triangles with horizontal lines), along with model lattice energies (solid, colored dots) and layer energies (colored stars). On the right, dimer energies calculated for optimized models, with assigned interaction types.

IUCrJ
Volume 13| Part 6| November 2026| Pages 819-827
ISSN: 2052-2525
https://doi.org/10.1107/S2052252526009504