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X-ray Crystallography 12650 - CHM 69600

Spring 2023, Course Information

Dr. Zeller

Instructor: Dr. Matthias Zeller
WTHR 101
765-494-4572 (office)

Class times: MWF, 3:30-4:20 pm     
Location: SC 283 (Stanley Coulter Hall) 
3 Course Credit Hours or Audit

Date range: Jan 09, 2023 - Apr 29, 2023


Office Hours

Mon-Fri, 9 am - 5 pm


Spring 2023 Syllabus

Syllabus X-ray Crystallography 12650 - CHM 69600 (Subject to change)


Class Notes and Documents (subject to change)

Lecture Powerpoint Slides

SC-XRD Flowchart

2023 CIF Entries for Purdue Quest instruments


Radiation Safety Training

Students have to take and pass the online Purdue REM Ionizing Radiation Producing Equipment Training for X-ray Diffraction and Crystallography before they can independently work in the X-ray diffraction laboratory. This includes the laboratory sections of X-ray Crystallography 12650 - CHM 69600. Follow the link to the REM training module page, scroll down to X-ray Diffraction and Crystallography (alphabetical listing) and click the icon on the left to start presentation and quiz. Once you completed the online training you will receive an e-mail informing whether you passed. Forward this e-mail to Dr. Zeller. The form A4 is no longer required.


Trial Data Sets

Class Example 1, small molecular compound

Class Example 2, anionic molecular framework with solvate water molecules

Class Example 3, metal complex with disordered ligand

Class Example 4, copper complex with disordered ether molecules

Data for Homework 4, mid sized metal complex

Data for Homework 5, mid sized API (organic salt)

Data for Homework 6, mercury complex with simple systematic solvate molecules disorder

Data for Homework 8, carborane salt, pseudo-merohedric twinning, disorder

Exercise 1, small metal complex

Exercise 2, small metal complex

Exercise 3, small molecular salt

Exercise 4, a porphyrinoid (mid sized organic compound)

Exercise 5, a simple MOF

Exercise 6, anionic lead iodine compound with disordered solvate molecules

Exercise 7, nickel complex with disordered solvate molecules

Exercise 8, extensive systematic disorder (challenging)

Exercise 9, systematic disorder around inversion center (challenging)

Exercise 10, extensive systematic disorder

Exercise 11, Fe complex, large molecule, pentane disorder

Exercise 12, SrPbCluster, Multiple Disorder (large structure, challenging)

Exercise 13, toluene disorder, isopropanol disorder

Exercise 14, 1 to 1 carboxylate toluene disorder


Homework Assignments

Each assignment is graded individually, but assignments contribute with different weights to the total homework assignment grade (scaling by total points for all questions per assigment, see assignment files)

Assignment 1, Miller planes and Braggs' Law.

Assignment 2, Lattices and Space Groups.

Assignment 3, Space Groups and Symmetry.

Assignment 4, Refinement of a mid-sized simple metal complex.

Assignment 5, Refinement of a mid-sized organic salt.

Assignment 6, Refinement of simple systematic disorder.

Assignment 7, Structure Evaluation.

Assignment 8, Refinement of disorder and twinning.

Assignment 9, Finals Prep 1.

Assignment 10, Finals Prep 2.


Software download links

(for use on your own or your laboratory's computer. The software is pre-installed on all Purdue classrooms computers)

Shexl: Use the Registration and Downloads tabs and follow the instructions

Shelxle: Win, Mac or Linux.

Platon: (Windows download, for Unix download see

FinalCIF: Win, Mac or Linux. See Resources page for report templates.

Bruker Shelxtl (includes XPREP, Purdue users only): Please see Dr. Zeller for license codes. Bring your computer or usb flash drive. Windows only.

Cambridge Structural Database (Purdue users only): Please e-mail Dr. Zeller for license codes and installation instructions. Win, Mac or Linux.

Mercury standalone (limited version without database, with some features disabled): (e-mail Dr. Zeller for activation code for all features). Step-by-step instructions for setting up CCDC's Mercury to create high quality Ortep-like figures for publications and presentations can be found here.

For other software, see