[ ]. The crystallographic information (.cif) file of Ni(PyC) 2 contains ( ) the lattice parameters and angles of the unit cell and ( ) a list of the atoms and their fractional coordinates. We remove the DMF solvent molecule to mimic experimental activation of the structure. We replicate the unit cell twice in the a-direction to give a super-cell with eight PyC ligands. Finally, using DFT calculations (see Sec. . . ), we optimize the atomic positions while keeping the cell parameters fixed. This gives the prepared Ni(PyC) 2 crystal structure whose PyC ligands we will append with functional groups X.