LAUSR

Abstract The static rotational disorder in ‘humanoid’ silver complex of sulfamethoxazole (smx) was synthesized and characterized by elemental, infrared, NMR spectroscopy and for analysis of structure function relation, crystalline powder further crystallized in β-picoline solvent. The SC-XRD data suggest that asymmetric unit [Ag2(C10H10N3O3S)2(C5H5N)] crystallizes in the orthorhombic space group Pbcn with lattice parameters a = 27.4252(19)A, b = 16.1656(15)A, c = 14.1467(13)A and Z = 8. The structure is unusual, β-picoline rings have identical static rotational disorder, both the sides of β-picoline is appearing 53% and 47% occupancy in the structure; bond (Ag2-N7) is rotated exactly 1800 to create like ‘humanoid’ geometry, The Ag1 is located in planner T-shape fashion with bond angle [N1-Ag1-N5 = 177.3(4)] and Ag2 is located in distorted square planner fashion with geometric index τ4 = 0.27, both argentophilic interaction Ag1-Ag2 are separated with 2.94(14) A distance. Interestingly, disorder solvate molecules are taking part in structure stability via C-H…O, C-H…π and Ag…π intra and inter molecular interactions. The qualitative and quantitative contribution of disorder was analyzed using Hirshfeld surface (HF) and 2D fingerprint plots analysis. From HF, large Van der Waals or highly active (donor or acceptor) sites are covered by disordered ring on dnorm surface. The contribution of H…H contacts in presence of HUM-1 and HUM-2 is 37.4% and 39.8% respectively. Biological response against Gram(+ve) and Gram(-ve) bacteria strain in the range of 204 – 128 μg/mL are carried for free ligand and its metal complex.