Crystal Engineering on Organic Pigments
Crystal Engineering on Organic Pigments
Crystal Engineering on Organic Pigments
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Determinati<strong>on</strong> of crystal structures from<br />
powder data by energy minimizati<strong>on</strong><br />
X-ray powder<br />
diagram<br />
(Lab data)<br />
Synchrotr<strong>on</strong> data<br />
(if sensible)<br />
Indexing<br />
if possible<br />
Lattice params.<br />
and possible<br />
space groups<br />
Comparis<strong>on</strong><br />
Structure model<br />
Rietveld<br />
refinement<br />
Molec. geometry and<br />
additi<strong>on</strong>al informati<strong>on</strong>s<br />
Predicti<strong>on</strong> of crystal<br />
structures<br />
by global lattice<br />
energy minimizati<strong>on</strong><br />
Calculati<strong>on</strong> of X-ray<br />
powder diagrams<br />
<str<strong>on</strong>g>Crystal</str<strong>on</strong>g><br />
structure
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