The present study constructed and optimized FOX-7 crystal using a novel technique including grand canonical monte carlo (GCMC), density functional theory (DFT)
A pyrazole-substituted diiron dithiolate complex [Fe2(μ-pdt)(CO)5(3,5-Me2Pz)](1,3,5-Me 2Pz=3,5-dimethylpyrazole) was prepared as a biomimetic model for the act