Instructional X-ray Data Sets


These links lead to descriptions of crystal structures for which instructional X-ray data sets can be downloaded. The X-ray data is placed in a "name.hkl" file and has been reduced using Siemens diffractometer software and an absorption correction (empirical in most cases) has been applied. This file is ready for input into the SHELX programs without further modification. Two additional files should also be downloaded. The "name.p4p" file contains crystal and diffractometer parameters (unit cell axes and angles, data collection range, list of centered reflections, etc.) that is required for use in Siemens XPREP program and contains information needed in the experimental description of the structure report. The "name.res" file contains the atomic coordinates from the final least-squares refinement and is the answer a student should get upon successful completiion of the structure determination.

I have retained the code names we gave the data sets during the original structure determinations. So they make sense to me, but probably not to you. Since I only have a handful of data sets available right now, I have merely listed their links below. As I acquire more instructional data sets, I plan on organizing this part of the site by common structural features or problems to help you find the types of data sets you are most interested in. Some of the structures have companion structures that are similar, but with some sharply contrasting features. Links to companion structures are provided in these cases.

If you have data sets of your own that you would like to make available, I am more than happy to add them to this site. I will need the three files described above, an illustration of the structure in GIF or JPEG format, and a summary description of the structure (if you combine the illustration and summary in an HTML file suitable for placing directly on the site, I certainly won't complain). Please send E-mail describing the structure you would like to contribute and I will E-mail instructions for uploading the relevant files to my server.

Available Data Sets

ArGa[Co(CO)4]2 (Ar = C6H3[CH2N(CH3)2]2)

ArIn[Co(CO)4]2 (Ar = C6H3[CH2N(CH3)2]2)






2,4,6-Tris(dimethylamine)phenol Hydrochloride

Vase-Like Hexavanadyl Phosphate Cluster Host with H2O Guest


[HB(3,5- Me2pyrazolyl)3VO(µ-(C6H5O)2PO2)]2.C7H8

Last modified December 7, 1996

Return to Main Page