Rapid Creation of Three-Dimensional, Tactile Models from Crystallographic Data

Nathan B Fisher,Stephanie K Hurst,John C Charbonneau

doi:10.1155/2016/3054573

Abstract

A method for the conversion of crystallographic information framework (CIF) files to stereo lithographic data files suitable for printing on three-dimensional printers is presented. Crystallographic information framework or CIF files are capable of being manipulated in virtual space by a variety of computer programs, but their visual representations are limited to the two-dimensional surface of the computer screen. Tactile molecular models that demonstrate critical ideas, such as symmetry elements, play a critical role in enabling new students to fully visualize crystallographic concepts. In the past five years, major developments in three-dimensional printing has lowered the cost and complexity of these systems to a level where three-dimensional molecular models may be easily created provided that the data exists in a suitable format. Herein a method is described for the conversion of CIF file data using existing free software that allows for the rapid creation of inexpensive molecular models. This approach has numerous potential applications in basic research, education, visualization, and crystallography.

Highlights

Visualization has long been an indicator of success in chemistry education and has direct application to chemistry topics including chirality and symmetry [1]
There is no straight-forward, nonproprietary method for converting crystallographic information framework (CIF) files into the stereo lithographic (STL) files required for recognition by three-dimensional printers
The use of the above method has worked with a high degree of success for the small organometallic molecules synthesized in our laboratory and these models serve as an excellent student recruitment tool

Summary

Introduction

Visualization has long been an indicator of success in chemistry education and has direct application to chemistry topics including chirality and symmetry [1]. Many moderate-resolution printers typically cost less than the desktop computer required to operate them and, in addition commercial firms, offer “print on demand” services for three-dimensional objects These commercial companies generally specialize in very high-quality structures, but purchasing sufficient quantities of these models for even a small lecture course would be prohibitive. Three-dimensional printers have limitations, they are capable of printing molecules with vastly greater number of atoms than traditional model kits. There is no straight-forward, nonproprietary method for converting crystallographic information framework (CIF) files into the stereo lithographic (STL) files required for recognition by three-dimensional printers Such a method would allow for the creation of inexpensive and accurate models of the over 800,000 structures (as of October 2015) in the various crystal structure databases. We describe a method that uses freely available software for the conversion of crystallographic data to a format that allows for the rapid creation of inexpensive molecular models

Experimental Details

Results and Discussion

Summary and Conclusions