TY - DATA T1 - Tetradihydrobenzoquinonate and Tetrachloranilate Zr(IV) Complexes: Single-Crystal-to-Single-Crystal Phase Transition and Open-Framework Behavior for K4Zr(DBQ)4 PY - 2013/10/07 AU - Inhar Imaz AU - Georges Mouchaham AU - Nans Roques AU - Stéphane Brandès AU - Jean-Pascal Sutter UR - https://acs.figshare.com/articles/dataset/Tetradihydrobenzoquinonate_and_Tetrachloranilate_Zr_IV_Complexes_Single_Crystal_to_Single_Crystal_Phase_Transition_and_Open_Framework_Behavior_for_K_sub_4_sub_Zr_DBQ_sub_4_sub_/2369371 DO - 10.1021/ic401474f.s003 L4 - https://ndownloader.figshare.com/files/4008862 KW - guest molecule release KW - complex KW - crystal structures KW - CO 2 adsorption isotherms show KW - 2O KW - phase KW - CA KW - framework KW - DBQ KW - Zr N2 - The molecular complexes K4[Zr­(DBQ)4] and K4[Zr­(CA)4], where DBQ2– and CA2– stand respectively for deprotonated dihydroxybenzoquinone and chloranilic acid, are reported. The anionic metal complexes consist of Zr­(IV) surrounded by four O,O-chelating ligands. Besides the preparation and crystal structures for the two complexes, we show that in the solid state the DBQ complex forms a 3-D open framework (with 22% accessible volume) that undergoes a crystal-to-crystal phase transition to a compact structure upon guest molecule release. This process is reversible. In the presence of H2O, CO2, and other small molecules, the framework opens and accommodates guest molecules. CO2 adsorption isotherms show that the framework breathing occurs only when a slight gas pressure is applied. Crystal structures for both the hydrated and guest free phases of K4[Zr­(DBQ)4] have been investigated. ER -