A three-dimensional silver(I) framework assembled from 3,3′-thiodipropionate: Synthesis, structure and molecular simulations for hydrogen gas adsorption

► An unusual three dimensional Ag(I)-3,3′-thiodipropionate (tdp) metal-organic framework. ► A new coordination and octadentate-μ8 bridging mode of tdp ligand. ► 3D porous framework with 1D infinite channel. ► Atomically detailed simulations study.