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Methods, Problems and Solutions

Powder Diffraction Structure Solution Pathways

Solving an Organic Structure (Cimetidine - C 10 H 16 N6 S) from Powder Diffraction Data

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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 Pathway

Links 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





From the Cell, checking if the structure has been found already


Le Bail fitting for confirming cell/spacegroup and obtaining a single crystal like HKL file


Solving the Structure

  • Be wary that if a heavy atom was present (Sulphur or Chlorine counts as a heavy atom in many structure problems), it would also be possible to try Dirdif in its default Patterson mode. There is a Sulphur in this structure: thus it might be possible to use Dirdif Patty to solve the structure using automatic Patterson methods. Using WinGX for Windows or System S for UNIX, this can be attempted at the click of a button in the same way the above Sir97 tutorial has been done.


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


Rietveld Structure Refinement


Hydrogen Placement using Single Crystal Refinement Software


Calculating a powder diffraction pattern from the structure


Photorealistic Rendering of the Structure


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