Crystallography in the Undergraduate Curriculum

X-ray crystallography provides the basis for much of our understanding of chemistry and chemical structure. And yet crystallography as a subject is a small part (if any) of the typical undergraduate curriculum.

The Powerpoint slides from a presentation entitled Experimental Structure Determination in the Undergraduate Curriculum (2011 Pittsburgh Diffraction Conference) have been posted. The talk summarizes some of the ways we have begun to incorporate crystallography into the undergraduate curriculum.

The information below is designed to summarize various ways in which crystallographic data (databases) and experimental crystallography (data collection) can enhance the undergraduate chemistry curriculum. The goal is not to make crystallographers of our students, but rather to show our students the experimental basis of our rich structural knowledge.

General Concepts

Concept Notes and Literature Resources
bond lengths and angles fundamental information obtained from the XRD experiment - analyze using Jmol or Mercury
(bring your samples to Otterbein)
uncertainty Full CSD / Mogul analysis of bond lengths in Sb-Cl complexes
VSEPR WebCSD teaching exercise on VSEPR
(uses free WebCSD Teaching Database)
hydrogen bonding Mercury can generate packing diagrams and illustrate hydrogen-bonding possibilities
unit cell packing Unit Cell Packing of simple metallic and ionic materials illustrated using Jmol - includes concepts of unit cells, lattice point sharing and


Organic Concepts

Concept Notes and Literature Resources
aromaticity WebCSD teaching exercise on aromaticity
(uses free WebCSD Teaching Database)
optical isomers racemic crystals will contain symmetry element that generates other enantiomer


Inorganic/Organometallic Concepts

Concept Notes and Literature Resources
coordination geometry Full CSD exercise on 4-coordinate complex geometry interconversion
chelation / Lewis acid-base structure is direct evidence of ligand binding
Jahn-Teller see JCE article by Geremia on Mn(acac)3 and JCE article by Zimmer
hapticity WebCSD teaching exercise on hapticity
(uses free WebCSD Teaching Database)
18-electron rule examine structure of any organometallic complex and JCE article by Zimmer
d-π p-π backbonding Full CSD exercise on backbonding and JCE article by Zimmer
lanthanide contraction JACS paper by Raymond
high-spin / low-spin JCE article by Zimmer


Other Resources for Incorporating Crystallography

This tutorial is part of a larger exercise where students grow crystals of amino acids and then collect and analyze structural data.

Cambridge Structural Database

Perhaps the single most useful combination of software and data for teaching structural chemistry and crystallography is the Cambridge Structural Database produced by the Cambridge Crystallographic Data Centre. The combination of over 600,000 crystal structure data sets with powerful software to search, visualize and analyze structural data can be very useful in an educational setting. A great set of papers has been published recently in the Journal of Chemical Education that highlight the many educational applications of the CSD.

  • Learning about Intermolecular Interactions from the Cambridge Structural Database
    Gary M. Battle and Frank H. Allen, Journal of Chemical Education 2012 89 (1), 38-44.
  • Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 4. Examples of Discovery-Based Learning Using the Complete Cambridge Structural Database
    Gary M. Battle, Frank H. Allen, and Gregory M. Ferrence, Journal of Chemical Education 2011 88 (7), 891-897.
  • Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 3. The Cambridge Structural Database System: Information Content and Access Software in Educational Applications
    Gary M. Battle, Frank H. Allen, and Gregory M. Ferrence, Journal of Chemical Education 2011 88 (7), 886-890.
  • Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 2. Teaching Units That Utilize an Interactive Web-Accessible Subset of the Cambridge Structural Database
    Gary M. Battle, Frank H. Allen, and Gregory M. Ferrence, Journal of Chemical Education 2010 87 (8), 813-818.
  • Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 1. An Interactive Web-Accessible Teaching Subset of the Cambridge Structural Database
    Gary M. Battle, Frank H. Allen, and Gregory M. Ferrence, Journal of Chemical Education 2010 87 (8), 809-812.
  • Using the Cambridge Structural Database To Teach Molecular Geometry Concepts in Organic Chemistry
    Jay Wm. Wackerly, Philip A. Janowicz, Joshua A. Ritchey, Mary M. Caruso, Erin L. Elliott, and Jeffrey S. Moore Journal of Chemical Education 2009 86 (4), 460.