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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

Charlotte K. Lowe-Ma
Charlotte K. Lowe-Ma
Affiliation:
Chemistry Division, Research Department Naval Weapons Center, China Lake, California 93555, U.S.A.
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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.

Type
Research Article
Information
Powder Diffraction , Volume 6 , Issue 1 , March 1991 , pp. 31 - 35
Copyright
Copyright © Cambridge University Press 1991

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