Submitted by Anthony L. Fernandez / Merrimack College on Sat, 08/15/2015 - 00:46
My Notes

The Cambridge Crystallographic Data Centre (CCDC) provides many free programs that can be used to view and manipulate crystal structures. Additionally, they have made a subset of the Cambridge Structural Database (CSD) available for teaching purposes and many educational activities have been created to go along with this teaching subset (see link below). This teaching subset can be freely viewed through the WebCSD interface or can be used in the freely-available Mercury program. (Mercury is avaliable for Mac, Windows, and Linux systems.)

Of the 786 structures in most recent version of the Teaching Subset (2020.1.1), 311 structures contain metals in a variety of structures and in a number of different geometries. One drawback to this dataset is that the structures were not indexed by the CCDC until recently and it is difficult to determine which structures in the database could be useful in teaching a particular topic. (The CCDC annotated list of strucutres in the Teaching Subset can be found at

This spreadsheet contains a detailed annotated listing of all of the 311 metal-containing structures in the teaching subset. This speadsheet provides much more in-depth information about each structure than the CCDC spreadsheet and is focused on inorganic chemistry topics. The code, name, metal center, metal coordination number and geometry, ligands, and general comments are provided for each structure. This document will be a living document and will be updated as the Teaching Subset is updated.

Note: The attached spreadsheet has been updated to reflect the contents of the most recent version of the Teaching Subset (2020.1.1). This most recent version includes many newly-added structures that highlight different geometric arrangements that are discussed in inorganic texts and additional MOF structures that display framework catenation isomerism (interpenetrated chains).

Implementation Notes

I have used many of the structures described in the spreadsheet in class and as part of exams and homework sets to illustrate many fundamental ideas and concepts in inorganic chemistry. The exercises will be added individually to the site.

Evaluation Methods

Since this spreadsheet is not intended for use with students, it has not been evaluated. I would welcome suggestions as to how to make this spreadsheet more useful to instructors.

Creative Commons License
Attribution, Non-Commercial, Share Alike CC BY-NC-SA
Kyle Grice / DePaul University

Hi Anthony,

Awesome Resource! Thank you so much for compiling this!



Wed, 09/30/2015 - 09:59 Permalink
Mitch Anstey / Davidson College

Thanks so much!

Thu, 01/12/2017 - 11:01 Permalink
Anthony L. Fernandez / Merrimack College

This spreadsheet has been updated to reflect the contents of the most recent version of the Teaching Database that was distributed with Mercury 3.10.1 (Build 168644) on February 22, 2018.

There were a number of new metal-containing additions to the Teaching Subset, including structures that highlight Jahn-Teller distortions and linkage isomerism.

Thu, 08/02/2018 - 14:27 Permalink
nguyen chung / university

Thank you very much

Tue, 06/11/2019 - 07:06 Permalink