Direct-space methods for the structure determination of openframework

Authors: Xiaodong Zou (Stockholm University) , Norbert Stock (University of Kiel)
Co-authored by industrial partner: No

Type: Poster

State: Published (Approved)
Published: November 2014

Abstract: Open-framework structures, such as inorganic oxides and coordination polymers, have been extensively studied for their ability to selectively accommodate guest species in their pores and channels. Such materials have applications in heterogeneous catalysis, sorption, separation, and ion exchange. Many of these phases however do not form sufficiently large crystals for structure X-ray powder diffraction (XPD) is also complicated by the severe overlap problem introduced by the typically large unit cell lengths. We have shown that complicated framework structures with can be solved using direct-space methods if the secondary building units have been identified, even when using low resolution XPD data. In more complex cases charge-flipping can be used in combination with parallel tempering.

Subject Areas: Environment, Chemistry

Instruments: I19-Small Molecule Single Crystal Diffraction