The secondary interactions bonded crystal structure of p-phenylenediammonium tetrachloromercurate(II) has been studied by X-ray diffraction techniques and hyper-Raman Tensor studies. The tetrahedra hybrid structure exhibit two dimensional interwoven inorganic-organic layers mingle through N-H...Cl hydrogen bonding interactions. Organic layers are squash-in between Cl...Cl halogen bonded inorganic layers in p-phenylenediammonium tetrachloromercurate(II) with Cl...Cl distance = 3.628(3) Å and Hg-Cl...Cl=157.8(9)o. H2A atom is shared by two chlorine atoms [Cl1 and Cl3] and thus acts as bifurcated hydrogen atom with bifurcated hydrogen bond angle of 93.98(6) o. The antiparallel zig-zag bilayer inorganic-organic pattern present the p-phenylenediammonium tetrachloromercurate(II) into two-dimensional pattern along the ac-plane. The nearest centroid-centroid distance [3.86(4) Å] depicts that the contact is outlying to have any π... π interactions and the nearest hydrogen to centroid distance [2.82(3) Å] contributes to stability of crystal structure through C-H... π interactions. The initial Hyper-Raman tensors were calculated through polarization selection rules by using crystallographic Wyckoff positions.
Hybrid materials, N-H...Cl hydrogen bonding, 2D Interwoven pattern