Influence of Conformational Change and Interligand Hydrogen Bonding in a Chiral Metal–Organic Cage

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We report about the coordination-driven self-assembly of a chiral bis-pyridyl ligand ( 1 ), synthesized from steroidal cholic acid, with Pd(II) ions to form a chiral metal–organic Pd 2 ( 1 ) 4 cage. The self-assembly of the cage was facilitated by favorable conformational change in the alkyl chain of the cholic acid. Interligand hydrogen bonding played a crucial role in directing the formation of a C 4 symmetric cage among different possible isomers, as suggested by DFT studies, and control experiments with different ligands.