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X-ray Crystallography 12650 - CHM 69600-006

Spring 2020, Course Information


Dr. ZellerInstructor:   Dr. Matthias Zeller       
Office: WTHR 101 
Phone: 765-494-4572 (office)       
Office Hours: Mon-Fri, 9 am – 5 pm       

Class times: MWF, 3:30-4:20 pm     
Location: WTHR 214 (Wetherill Lab of Chemistry) 
3 Course Credit Hours or Audit
Course Webpage


Spring 2020 Syllabus

Syllabus X-ray Crystallography 12650 - CHM 69600-006 (Subject to change)


Lecture Powerpoint Slides (subject to change)

Version Nov2019

SC-XRD Flowchart


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 69600-006. 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, merohedric twinning


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, copper complex with ether inversion disorder

Exercise 10, extensive systematic disorder

Exercise 11, Fe complex, large molecule, pentane disorder

Exercise 12, SrPbCluster, Multiple Disorder

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. tba

Assignment 2, Lattices and Space Groups. tba

Assignment 3, Space Groups and Symmetry. tba

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

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

Assignment 6, Refinement of simple systematic disorder. tba

Assignment 7, Structure Evaluation. tba

Assignment 8, Refinement of disorder and twinning. tba

Assignment 9, Finals Prep 1. tba

Assignment 10, Finals Prep 2. tba


CIF items Purdue instruments

CIF Entries 2020 for Purdue Quest instruments


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

Bruker Shelxtl (includes XPREP, Purdue users only): Please see Dr. Zeller for license codes. Bring your computer or usb flash drive. Windows only. Instructions to set up SC-XRD software on a Mac computer can be found here.

Cambridge Structural Database (Purdue users only): Please see Dr. Zeller for license codes. Bring your computer or an external hard drive larger than 8 GB (not a usb flash drive). Win, Mac or Linux.

Mercury standalone (limited version without database, with some features disabled): (see 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


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