Multicrystal Approach to Crystal Structure Solution and Refinement
Gavin Vaughan
ESRF, Grenoble, France
We present a method in
which the contributions from the individual crystallites in a polycrystalline
sample are separated and treated as essentially single crystal data sets. The
process involves the simultaneous determination of the orientation matrices of
the individual crystallites in the sample, the subsequent integration of the
individual peaks, and filtering and summing of the subsequent integrated
intensities, in order to arrive at a single-crystal like data set which may be
treated normally. In order to demonstrate the method, we consider as a test
case a small molecule structure, cupric acetate monohyrade. We show that it is
possible to obtain a single-crystal quality structure solution and refinement,
in which accurate anisotropic thermal parameters and hydrogen atom positions
are obtained.