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 4
Final Rietveld refinement of DFQ (P2₁/c, Z′ = 0.5, model B), showing the experimental X-ray powder diagram (black dots), the simulated diagram of the refined structure (red line), the difference curve (blue line) and reflection positions (black bars).

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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