Info For  Group Members

Creating ORTEPs in XSHELL


Note:  ORTEPS may be created using the SHELXTL-XP drawing program by reading  either result files (filename.res) or instruction files (filename.ins) generated by the XSHELL program.   If you are opening a SHELXTL project using a .res file, be sure that it is the newest .res file (generated from the most current refinement.
The directions below are only meant to provide a quick reference for generating ORTEP drawings.  Additional information on more advanced drawing options can be found in the SHELXTL-XP user manual, or by typing help in the XP program.

1.   Enter the SHELXTL program.

2.    Click on the XP option in the top menu of the SHELXTL program.

3.    Type fmol less $Q $H (enter) to generate the atom list (minus all spurious electron density peaks labeled “q” and all hydrogen atoms).   Note: If hydrogen atoms are to be included, simply type fmol less $Q (enter).

Alternatively: You may first type fmol (enter).  Then type kill $Q (enter).  Finally type kill $H (enter).

4.    Type grow (enter) if your molecule resides on a symmetry element in order to generate symmetry related atoms.

5.    Type proj (enter) and view molecule.  Use the mouse to click on the keys at the right of the screen to orient the molecule as desired.  When done, click on the exit key.

6.    If necessary, use the kill command to remove undesirable atoms (i.e. you may want to remove solvent molecules from the projection).  For example, to remove atom C(1), you would type kill C1 (enter).

7.    If necessary, use undo to delete any incorrect bonds (i.e. undo C1 C2 (enter) will delete the bond between C(1) and C(2).

8.    Type labl 2 500 (enter) to set atom label size.  The default value is 600, but this often appears too large in the final ORTEP projection.  For smaller labels, a value of 400 may be used (sets label size to font 8).

9.    ONLY IF you are producing an ORTEP drawing to be used in PowerPoint:
Type atyp $C 2 14 (enter).  This sets the color of all carbon atoms to dark grey, which shows up in PowerPoint as darker than the default value assigned by the SHELXTL-XP program.

10.    Type telp 0 -50 0.030 (enter).  The first number refers to the stereo view (0 = mono, -3 = right/left stereo projections, 3 = red/green stereo projection. The second number is the % thermal ellipsoid. The third number is the bond width.  If wider bond widths are desired, the last number may be increased (i.e. telp 0 -50 0.040), or decreased for thinner bonds (telp 0 -50 0.020).  Finally, a fourth number may be added to set the viewer distance.  The fourth number may be useful to reduce the projection size of very large molecules.


11.     Hit enter until the XP prompt asks for a file name, enter a convenient name.

12.     Now use the mouse to orient the label box near the desired atoms.  When you are satisfied with the location of the label box, left click the mouse to label the atom. The current atom that will be labeled is shown at the lower right hand side of the screen.

 Note: The box that appears will often place atom labels over the atoms they are  meant to label, therefore, you must use the mouse to place the labels  appropriately.  Also, space bar will place the labels where the box is located, while the enter key allows you to skip over an atom without labeling it.

13.     When done labeling atoms, hit enter to return to XP prompt.  Next, type draw    followed by the filename you entered in step 9, then enter.  A series of choices for output file type, filename, color/black and white, and paper size will follow.

i.     For creating ORTEP files for use in PowerPoint, type a (enter) for adobe postscript format.  For creating files for use in Microsoft Word, type h (enter) for hpgl file format.

ii.   Type in a convenient filename when prompted, then enter.

iii.  Choose c (enter) for color ORTEP, or simply hit enter for black and white  ORTEP (default).  If color ORTEP is chosen, there will be a pause after typing c (enter), so be patient.  Also, ignore step iv. if color ORTEP is chosen.

iv.  Hit enter (choose default) for paper size.
   
14.    Type Exit to leave program.

Note:  The ORTEP you have created will be deposited in the folder from which you opened the .res or .ins file.