Diffraction pattern

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Peak analysis and identification from XRD frames 

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Unit cell confirmation for structure 

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Data integration of diffraction peaks and reduction of the XRD frames 

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Crystal face indexing 

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Numerical absorption for correction of heavy atoms 

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Space group determination for the unit cell 

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Initial solving of the molecular structure

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Refinement of model 

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Atom assignment

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Orbital correction

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Disorder modelling

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Solvent modelling

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Labelling of the model 

including unit cell parameters, angles and volume 

cif check the model 

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Finalising and returning data

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Crystal structure database submission

Crystal structures are routinely deposited into crystal structure databases which allow other researches to access and use the data obtained from single crystal X-ray diffraction. 

Information on using CIF files and obtaining information from crystal structures can be found in the X-ray data pages.