Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions

Habermehl, S.; Schlesinger, C.; Schmidt, M.U.

doi:10.1107/S2052520622001500

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 8
The best structure of DCQ in $[P {\overline 1}]$ , Z = 1 from the screening of the CSP results, showing the background-corrected experimental powder pattern (dots) versus simulated patterns (red lines) of the structural model (a) before and (b) after the FIDEL fit.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 78| Part 2| April 2022| Pages 195-213

https://doi.org/10.1107/S2052520622001500

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