A Heterometallic Cu–Na Phthalate Two-Dimensional Coordination Polymer: Crystal Structure, Hirshfeld Surface Analysis and Molecular Docking Insights

A new copper-sodium heterometallic phthalate coordination polymer, namely catena-(bis(µu5-o-Phthalato-O,O')-diaqua-copper(II)-di-sodium(I)) (NaCu-Phth), was synthesized and its structure was investigated by single-crystal X-ray diffraction. The phthalate dianion acts as a multidentate bridge linker connecting Cu(II) and Na(I) centers along the b and c crystallographic axes, forming an extended two-dimensional coordination network. The Hirshfeld surface and fingerprint analysis revealed that the crystal packing environment is dominated by H O (23.1%), H C (19.3%), O Na (16.3%), and O Cu (10.2%) contacts. In comparison, H H contacts (21.6%) are regarded as non-directional dispersive contributions. Void analysis revealed a dense nonporous structure with a void volume of 7.6% of the unit-cell volume. Molecular docking studies against 3RUK, 4ZXT and 4ZVM showed binding affinities of -3.95, -4.60 and -6.62 kcal mol-1, with the highest computed interaction observed for 4ZVM. These results confirm the structural and supramolecular properties of the Cu-Na phthalate framework and provide the first in silico data on its receptor-binding activity.