Ma. Estermann et V. Gramlich, IMPROVED TREATMENT OF SEVERELY OR EXACTLY OVERLAPPING BRAGG-REFLECTIONS FOR THE APPLICATION OF DIRECT-METHODS TO POWDER DATA, Journal of applied crystallography, 26, 1993, pp. 396-404
A new method has been developed for the improved intensity assignment
of severely or exactly overlapping Bragg reflections in a powder diffr
action pattern. This fast iterative Patterson squaring (FIPS) method a
ddresses, in particular, the systematic lack of small and large normal
ized intensities (Absolute value of E values) in severely overlapping
powder data, which causes (a) the intensity statistics to be strongly
acentric (even when the structure itself is centrosymmetric) and (b) t
he underestimation of strong structure-invariant relationships. Direct
methods for structure determination are more likely to succeed with F
IPS-improved data than with conventionally used equipartitioned data (
ratio of Absolute value of E values for overlapping reflections set to
1.0). In the case of the molecular sieve AFR (in which 65% of the ref
lections severely overlap), the ab initio structure solution was only
possible after a redistribution of the intensities by the FIPS method.