Skip Navigation

X-Ray Crystallography • Resources for Data Collection, Data Workup and Publication Writing

Submitting Samples


Data Collection Manuals and Standard Operating Procedures (SOPs)


Installing XRD Software on your own computer (Single Crystal XRD)


Resources for publications, single crystal diffraction

This material is based upon work supported by the National Science Foundation
through the Major Research Instrumentation Program under Grant No. CHE 1625543.
(Funding for the single crystal X-ray diffractometer).


Resources for publications, multicrystalline diffraction


Resources for publications, X-ray fluorescence


Single Crystal Structure Refinement

The SHELX Programs:


Single Crystal Data Validation


Links to databases and other external resources (Purdue credentials or campus computers only)

  • WebCSD - web based copy of the Cambridge Structural Database for organic crystal structures. Contact the crystallographer or the Chemistry Library if you would like to install a copy of the full data base (Purdue computers only).
  • ICSD - web based copy of the Inorganic Crystal Structure Database for inorganic crystal structures.
  • ICDD - the multicrystalline XRD database, formerly the "Powder Diffraction File". A copy is now available for Purdue users on the control computer of the Panalytical Empyrean X-ray diffractometer in Wetherill 101. Please contact Dr. Zeller ( for access to the data base.
  • International Tables of Crystallography
  • All Chemistry Library resources

Purdue University, West Lafayette, IN 47907 (765) 494-4600

Department of Chemistry, 560 Oval Drive, West Lafayette, Indiana 47907-2084 | Telephone: (765) 494-5200 | Fax: (765) 494-0239

© 2020 Purdue University | An equal access/equal opportunity university | Copyright Complaints | Maintained by Science IT

If you have trouble accessing this page because of a disability, please contact ScienceIT at