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In situ <sup>1</sup>H pulsed field gradient (PFG) NMR was used to investigate molecular diffusion of n-butane at 298 K during the negative gas adsorption (NGA) transition caused by contraction of the flexible metal-organic framework DUT-49(Cu). Supported by molecular dynamics simulations, it provided crucial insight to confined diffusion within a highly-flexible pore environment. The self-diffusion coefficients were derived from the experiment and compared with simulations, capturing thedoi:10.26434/chemrxiv.12937820.v1 fatcat:bxxa67hsfzf2bc4acodyvle76q