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[½»Á÷] ¡¾ÇóÖú¡¿ÏÖÕýÔÚѧxshell tutor£¬ÀïÃæËùÓÃÀý×Ówkd5.strÎļþ£¬ÇëÎÊË­ÓУ¿ ÒÑÓÐ2È˲ÎÓë

ÏÖÕýÔÚѧxshell tutor£¬ÀïÃæËùÓÃÀý×Ówkd5.strÎļþ£¬ÇëÎÊË­ÓУ¿
The test structure is a typical example of a routine crystal structure analysis and is the first of the examples
described at the back of this manual. To get started on the test structure, perform the following:
1. Copy the wkd5.* files to a directory of your choice. In this tutorial, we used a directory named c:\peter.
2. Copy the wkd5.str file to wkd5.res.
The sample (wkd5.str) was supplied by Prof. Walter K. Dean of Lawrence Technological University, 21000
West Ten Mile Road, Southfield, MI 48075-1058. Prof. Dean holds the copyright as of February 8, 1999, and
will publish the structure shortly. Contact him for more information about the structure. The chemical formula
used in the sample is Rh Cl (PPh3) (Se CNMe2) (Se2CNMe2). CHCl3. Using SMART, an orientation matrix was
determined. Results showed that the unit cell was monoclinic, yielding unit cell parameters of:
a, b, c, a, b, g = 12.446, 16.822, 15.096, 90, 97.13, 90.

[ Last edited by goodwbj on 2011-2-9 at 20:00 ]
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