This example uses example Cimetidine data from the EXPO software
It should be noted that this structure was not solved in the following software pathway but gives an example of what modern options are available.
Structure Solution PathwayLinks in bold are tutorials on the cimetidine structure
Use the expected molecular connectivity to find out what related structures have already been solved
Data conversion, peak profiling, indexing and spacegroup assignment
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From the Cell, checking if the structure has been found already
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Le Bail fitting for confirming cell/spacegroup and obtaining a single crystal like HKL file
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Solving the Structure
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Solving the Structure (part 2)Last Resort Slow Real Space Methods of Solving Structures from Powder Diffraction Data
Solving the Structure (part 3)Commercially available options for structure solution from powder diffraction: |
Checking for missing symmetry/checking for related structures
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Rietveld Structure Refinement
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Hydrogen Placement using Single Crystal Refinement Software
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Calculating a powder diffraction pattern from the structure
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Photorealistic Rendering of the Structure
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