An intensity evaluation method:<i>EVAL</i>-14

Abstract

A reflection intensity integration method is presented based upon ab initio calculation of three-dimensional ( x , y , ω) reflection boundaries from a few physical crystal and instrument parameters. It is especially useful in challenging circumstances, such as the case of a crystal that is far from spherical, anisotropic mosaicity, α 1 α 2 peak splitting, interference from close neighbours, twin lattices or satellite reflections, and the case of streaks from modulated structures, all of which may frustrate the customary profile-learning and -fitting procedures. The method, called EVAL -14, has been implemented and extensively tested on a Bruker Nonius KappaCCD diffractometer.