Resources for Data Collection, Data Workup and Publication Writing
Data Collection Manuals and Standard Operating Procedures (SOPs)
- Bruker Quest Single Crystal Diffractometers
- Purdue Apex4 User Manual - written for the Purdue Bruker Quest instrument with a sealed tube molybdenum source and Photon-II detector
- Purdue Apex4 User Manual - written for the Purdue Bruker Quest instrument with a copper X-ray microsource and Photon-III C14 detector
- Purdue Twinning Manual for Apex2 - also mostly still applicable for Apex3 and Apex4
- Panalytical Empyrean Powder X-Ray Diffractometer
- Panalytical Epsilon 4 X-Ray Fluorescence Spectrometer
- Nonius KappaCCD using COLLECT - instrument retired
- Rigaku Rapid using CrystalClear - instrument retired
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
- Checkcif (link to the IUCr checkcif page)
- Purdue instrument details and checkcif entries:
- General cif items for Purdue instruments (with instructions)
- CIF items for the copper radiation Bruker Quest Diffractometer (please check instrument for up to date settings)
- CIF items for the molybdenum radiation Bruker Quest Diffractometer (please check instrument for up to date settings)
- FinalCif (link to the software download page): automatically populates cif entries from the raw data files. The by far easiest way to finalize cifs and make publication quality tables. Read the software documentation before using.
- Typical general procedure writeup for publications (specific for Purdue's single crystal diffractometers)
- Making high quality images and figures using Mercury. Step-by-step instructions for setting up CCDC's Mercury to create high quality Ortep-like figures for publications and presentations.
- Making Tables and Ortep plots using the IUCr publcif tools page
- Combining multiple cifs into one (link to the IUCr catCIF page)
- Acknowledgements: If your data were collected on one of Purdue's Bruker Quest diffractometers, please include the following lines in the acknowledgement section of your publication:
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
- Typical general procedure writeup for publications: For powders and Rietveld analysis using the reflection-transmission stage (Bragg-Brentano) or the capillary spinner (Debye-Scherrer mode)
Resources for publications, X-ray fluorescence
- Typical general procedure writeup for publications when using the Purdue University Panalytical Epsilon4 X-ray Fluorescence Spectrometer (Omnian Procedure)
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 (email@example.com) for access to the database.
- International Tables of Crystallography
- All Chemistry Library resources
- X-Ray Crystallography
- Recent Publications
- How to Submit Samples, Scheduling and Lab Info
- Resources for Data Collection, Data Workup and Publication Writing
- Sample Submission, Single Crystal X-ray Diffraction
- Sample Submission, Powder and Multicrystalline XRD
- Sample submission, X-Ray Fluorescence
- X-ray Crystallography 12650 - CHM 69600