The uptake of gaseous iodine into the crystalline sponge material [(ZnI)(tpt)]·0.7triphenylene·0.3PhNO·0.7CH 1 (tpt = 2,4,6-tris(4-pyridyl)-1,3,5-triazine) has been monitored by dynamic X-ray diffraction and thermogravimetric analysis. The X-ray analyses have enabled the location, quantity, uptake rate, and subsequent chemistry of the iodine upon inclusion into the pores to be determined. An uptake of 6.0 wt % (0.43 I per formula unit) was observed crystallographically over a period of 90 min before crystal degradation occurred. The included iodine molecules interact with the iodine atoms of the ZnI nodes at three different sites, forming coordinated I ions. The results contrast to recent observations on [(ZnI)(tpt)] without the triphenylene guests which show the presence of I ions with low quantities of absorbed iodine.

Experimental and computational techniques have been used in combination, to monitor the dehydration process of fluconazole monohydrate (MH), this unveiling the dehydration mechanism at the molecular level. Experimentally, dehydration was observed to start at around 55 °C and complete around 100 °C, with metastable Pbca, Z'=1 polymorph (AH-C) as the sole product of dehydration (as determined by in-situ hot stage PXRD). Conformational and structural changes were identified as key in the initiation and progression of the dehydration process. Thermal expansion is most significant along the c-axis, with molecular dynamic (MD) simulations and experimental observations identifying that water migrates through the MH crystal lattice within the plane perpendicular to that direction. Water was found to migrate within the (001) plane along both the a and b-axis directions. The MD simulations revealed that water was not able to migrate within the lattice at room temperature. Migration at 70°C (342K) was plausible, but only after the hydroxyl group undergoes conformational change. The conformational change, around the hydroxyl group, is key to both the weakening of the fluconazole-water hydrogen bonding, found in the MH structure, and the promotion of the fluconazole-fluconazole hydrogen bonding, required for the formation of polymorph AH-C.

Silver(I) salts demonstrate a strong preference for forming linear complexes when reacted with 4-(phenylethynyl)pyridine (pep). The packing of these complexes was found to be strongly influenced by the counteranions, namely PF 6 -, BF 4 -, NO 2 -, NO 3 -, MeCO 2 -, CF 3 CO 2 -, MeSO 3 -, Tosand SCN -. This study evaluates a family of twelve solid-state structures that exhibit varying metal-to-ligand ratios, [Ag(pep) 2 ][PF 6 ]· MeCN, [Ag(pep) 2 ][PF 6 ], [Ag(pep) 2 ][BF 4 ], [Ag(pep) 2 ][Ag(NO 2 ) 2 ], [Ag(pep) 2 ][NO 3 ]·2H 2 O, [Ag(pep) 2 ][Ag(NO 3 ) 2 ], [Ag(pep) 2 (MeCO 2 )]· [a]