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Powder Diffraction Data for Two Energetic Materials and a Proposed Intensity Figure of Merit
Published online by Cambridge University Press: 10 January 2013
Abstract
Indexed X-ray powder diffraction data are reported for two energetic materials, oxalylhydroxamic acid and 2-diazo-4, 6-dinitrophenol (DDNP). For these two compounds, powder diffraction data calculated from single-crystal structure determinations are also presented and compared to the experimentally observed powder diffraction data. To evaluate the reliability of the experimentally obtained intensities, an intensity figure of merit, IX(N), based on an average percent difference between observed and calculated intensities for a limited number of strong and moderately-strong lines is proposed as a more useful measure of agreement than R1. For N lines with Icalc > X% relative intensity, IX(N) is defined as
This is compared to
which involves a summation over all lines.
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- Copyright © Cambridge University Press 1991
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