Chemical Education Today
Book & Media Reviews
CrystalMaker V6.3.5, CD-ROM [for Mac OS X and OS 7.1–9.2] by David Palmer CrystalMaker Software: Oxfordshire, UK. http://www.crystalmaker.com. 2003. $415 (single-user, academic) reviewed by Christopher L. Cahill
Recent advances in both the acquisition and manipulation of X-ray (and neutron) diffraction data have led to a dizzying array of crystal structures reported in the literature and in databases such as the Cambridge Crystallographic Data Centre (CCDC) (1) and the Protein Databank (PDB) (2). Simultaneous to this growth has been the development of CrystalMaker—a truly exceptional program to display, manipulate, and present crystal structures. An earlier version of the program (V4.1.1) was reviewed in this Journal (3), and the present review serves as an updated assessment of a much more developed and sophisticated program. I have been using CrystalMaker since 1995 when this program was introduced to me as a graduate student in solid state chemistry. That was a time in my studies when a number of different techniques and concepts were in simultaneous development, for example, X-ray diffraction, crystallographic principles, crystal chemistry, bonding, and structure solution. The emergence and sustained development of CrystalMaker has been both an inspiration and key tool in my research and educational endeavors since. CrystalMaker essentially works by loading crystallographic data into the program and creating a crystal data file. This can be done in many ways ranging from direct manual input of atomic coordinates, cell parameters, and spacegroup, to any number of automated import features that handle files in Protein Databank, Crystallographic Information File (CIF) (4), SHELX (5), and several other formats. This is a key feature of CrystalMaker as virtually any file type can be read to generate either a molecular or extended solid-state (or packed) representation. One should note that a library of more than 400 “pre-drawn” structures is included with the CD-ROM and another 10,000 files are available from the Web site (6). Once files have been loaded, users can generate graphical representations of crystal structures in a variety of styles— such as ball-and-stick, wire frame, polyhedral, and space filling—in a straightforward and intuitive fashion. One can readily depict individual atoms through extended structures and multiple unit cells using a combination of range settings and relatively simple toolbars. Structures are easily rotated, translated, scaled, or otherwise dissected with combinations of interactive mouse and keyboard commands. Some key features include the ability to selectively remove individual atoms, bonds, or molecules to show more fundamental structural representations. Further, it is possible to use combinations of atom types (e.g., ball-and-stick and polyhedral) www.JCE.DivCHED.org
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to emphasize organic/inorganic hybrid structures, minerals, or host/guest materials. CrystalMaker is at its best with inorganic and solid-state compounds, yet recent improvements for organic and protein structures yield a program that begins to rival some of the more expensive workstation-based packages. Additional features include the ability to produce stereo views (glasses are included with the CD-ROM purchase), readily determine bond lengths and angles (intramolecular and otherwise) through interactive mouse clicks, annotate graphics, and open multiple views (or structures) simultaneously for comparison. Seasoned users will note that this is a more recent development (as is an undo command) that makes the program invaluable for comparing crystal structures and emphasizing structural systematics. One can also include van der Waals surfaces around atoms, highlight specific HKL planes as well as multiple-unit cell outlines. Many more sophisticated features exist, so these listings are by no means exhaustive. The CrystalMaker Web site is a valuable resource for successful use of the program as well as a forum for users to share comments and crystal structure files. The author of the program is quite responsive to queries and suggestions through this medium. The site contains an excellent section on use of CrystalMaker in science education, including an invitation to download the free demo version for use by students outside of the classroom. The potential for CrystalMaker’s contribution to educational efforts cannot be overstated. I routinely incorporate graphics in lectures and demonstrations (from high-school to graduate levels) as well as emphasize its utility to my graduate students in materials chemistry. I have found the program particularly useful for demonstrating close-packed structures and basic inorganic structure types in both my undergraduate and graduate inorganic courses. Although they are not the subject of this review, I would be remiss in neglecting to mention two very important ancillary programs: CrystalDiffract simulates powder diffraction patterns (X-ray and neutron); SingleCrystal visualizes the reciprocal lattice and simulates electron diffraction patterns. Both are available for download from the CrystalMaker Web site as a free limited edition and a public beta version, respectively. These complementary programs are extensive in their capabilities and allow considerable manipulation of experimental parameters to afford real-time monitoring of changes in simulated diffraction data. In my opinion, there is really only one drawback to CrystalMaker: it is written strictly for the Macintosh operating system and the author suggests that one should not anticipate a Windows version anytime soon. I run a Windows-based operation (desktop, laboratory, and classroom); yet I have managed this situation quite easily by keeping a separate Mac in use at all times. The export options for graphics and movies are universal and transfer quite readily to graphics programs such as Illustrator, PhotoShop, or CorelDraw for more thorough manipulation as well as incorporation into presentations and publications. Further, re-
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Journal of Chemical Education
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Chemical Education Today edited by
Jeffrey Kovac University of Tennessee Knoxville, TN 37996-1600
cent developments in the Mac (in particular OS X) and Windows operating systems make “drag-and-drop” capabilities straightforward. CrystalMaker is perhaps best appreciated when used with the Mac OS X operating system, yet a Classic version for Mac OS 7.1–9.2 is bundled on the same CDROM. With respect to operating systems, do not overlook this program because you do not own a Mac. In my opinion, CrystalMaker is an excellent, highly intuitive program with extraordinary graphics and incredible functionality and versatility. It is a must have for those serious about crystal structure manipulation and presentation.
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Literature Cited 1. Cambridge Cr ystallographic Data Centre. http:// www.ccdc.cam.ac.uk/ (accessed July 2004). 2. Berman, H. M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T. N.; Weissig, H.; Shindyalov, I. N.; Bourne, P. E.
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The Protein Data Bank. Nucleic Acids Research 2000, 28, 235–242. http://www.rcsb.org/pdb/ (accessed July 2004) Reudman, R. CrystalMaker 4.1.1 [CD-ROM] (by David Palmer). J. Chem. Educ. 2001, 78, 879–880. Hall, S. R.; Allen, F. H.; Brown, I. D. The Crystallographic Information File (CIF): A New Standard Archive File for Crystallography. Acta Crystallogr. Sect A 1991, 47, 655–685. Programs for Crystal Structure Analysis (Release 97–2). G. M. Sheldrick, Institüt für Anorganische Chemie der Universität, Tammanstrasse 4, D-3400 Göttingen, Germany, 1998. CrystalMaker Web site. http://www.crystalmaker.com (accessed July 2004).
Christopher L. Cahill is in the Department of Chemistry, The George Washington University, 725 21st Street NW, Washington, DC 20052;
[email protected] Vol. 81 No. 11 November 2004
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