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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

  • Please see or email Dr. Zeller for files, license codes and instructions.

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)

  • CSD - Cambridge Structural Database (Purdue users only): Please e-mail Dr. Zeller for license codes and installation instructions. Win, Mac or Linux.
  • 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 database.
  • International Tables of Crystallography
  • All Chemistry Library resources