By　integrating　open　metal　sites,　Lewis　basic　sites,　and　tortuous　diffusion　paths,　a　new　metal-organic　framework　has　been　designed　and　synthesized,　which　exhibits　high　adsorption　capacity　and　excellent　selectivity　for　separating　a　C3H4/C3H6　mixture.　Meanwhile,　the　molecular　packing　state,　dynamic　diffusion　coefficient　of　gases　within　the　framework,　and　binding　interaction　are　studied　by　molecular　simulations.