To support our computational predictions, re-activation of the candidate MOFs was attempted. First, we synthesized MUNDEG, named JLU-Liu16, and the activation was achieved through solvent-exchange The identity of MUNDEG was confirmed by XRD patterns (Figure ). Also, nitrogen isotherm was conducted as shown in Figure , and correspondingly the BET surface area was estimated to be 1436 m 2 /g, which is greater than 50% of the theoretical value. Indeed, we cannot expect 100% percentage match with theoretical surface area value, hence the mechanical stability of the structure is located close to the region with low moduli in Figure . In addition, we attempted to synthesize and activation of the MOF QIYDIN01. However, we failed to obtain a pure phase from the structure, and thus we could not proceed to the activation stage. In fact, the difficulties in synthesizing these kinds of structure was reported, hence it is difficult to separate the products and obtain enough quantity for the sorption characterization. While, the isoreticular structures, DOPHOH and DOPHUN, are composed of connected cages (Figure ). These cages are closed pockets and in-accessible to nitrogen (and thus large molecules as well). Accordingly, despite these two structures possess decent mechanical properties, the inherent closed pockets in their structures would not allow proper activation of the MOFs.