W0327

Minimum Requirements for Good Datasets of Solvent Disordered Coordination Polymers. Thomas J. Emge, Long Pan, Xiao-Ying Huang and Jing Li, Dept. of Chemistry and Chemical Biology, Rutgers, The State Univ. of New Jersey, New Brunswick,NJ.

The structures of many coordination polymers [1,2] contain large open regions between organic ligand strands that are sometimes empty and nearly always containing disordered solvent molecules. The impact on the diffraction pattern of having channels with large voids and/or a few disordered solvent molecules for crystals of even the “highest” optical purity is all too familiar to protein crystallographers. The practical resolution limit of a typical single crystal x-ray diffraction dataset collected at the home (departmental) facility is often worse than 1 Å. For unit cell volumes as low as 600 Å³, this is usually not acceptable for detailed structural analyses or even for publication. This presentation will focus on the specific features of several different datasets that benefit or detract from the optimal set of x-ray data that can be expected to be collected at the local facility using single crystals of coordination polymers with moderate solvent disorder. Specifically, comparisons will be made between Cu and Mo data collected on the Nonius CAD4 and the Bruker-AXS Smart APEX CCD systems and graphite monochromatized rotating anode Cu data collected on the Bruker-AXS HiStar system.