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Figure 5
Examples of graphical outputs of the structure refinement with the observed, calculated and difference curve. (a) Fit using one of the six data sets collected at the synchrotron facility (Set-up 1). Markers of each reflection are also plotted; (b) fit in a selected d-spacing range using the high-resolution data (Set-up 2). Peak splitting is indicated by black arrows. The lower marker line refers to the monoclinic structure and the upper marker line refers to the triclinic structure; (c) the same d-spacing range using the data collected in with Set-up 1 with no evidence of peak splitting due to the large peak widths.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 71| Part 2| March 2015| Pages 153-163
doi:10.1107/S2052520615002942
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