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Olex2
Documentation
Basic Concepts
Basic Concepts
Basic concepts relevant to X-ray structure determination
This part contains an outline of the overall process of obtaining a crystal structure.
Growing Crystals
Selcting a Crystal
Collecting Data
It is worth spending time
on selecting a good crystal
to reduce problems later
Changing crystallisation
conditions can help
produce good crystals
Plan the diffraction
experiment carefully to
get good data quality
Processing Data
This step generates all
the files needed for the
solution and refinement
Solving
Locate the electron den-
sity maxima, which will be
the initial atom positions
Model Building
Refining
Build your structure based
on electron densities and
chemical knowledge
Lease Squares Refinement
will guide you -- keep going
until everything is settled!
Checking
Make sure everything in
your structure is perfect!
CIF & Reports
Get your structure into a
publishable state -- the
CIF is the base of that.