44
17.3) Rotate the molecule until you get the view you want.
17.4) If you wish to delete solvent molecules or counterions, right-click on any atom in the
molecule you wish to display, click on Uniq, and release. (To undo this step, right-click
on the screen background, click on unUNIQ, and release.)
17.5) If you want a view of the molecule WITHOUT hydrogen atoms (normally this is best),
click Select, drag to Select, and release. In the topmost box in the window, replace the *
with H. Click the box labeled Select Components, and then click OK. Then click View,
drag to Hide Selected, and release. (To undo this step, click View, drag to Show All, and
release.)
If you wish to delete certain bonds, point the cursor to the bond, right-click, drag to
Delete, and release. (To restore deleted bonds, close the XSHELL window, and re-enter
by clicking XSHELL in the SHELXTL window.)
17.6) If you want a thermal ellipsoid plot, skip to step 17.7. If not, skip to step 17.11.
17.7) To get a thermal ellipsoid view of the molecule, click on the screen background, drag to
Thermal Ellipsoid, and release.
17.8) To reposition the labels, point to the atom until a cross appears, type P, move the cursor
to reposition the label beside the atom, and type P again when the label is where you want
it. Continue until all the labels are where you want them.
17.9) To print the view, click File, choose Print, then click OK in the print box.
17.10) Return to the wireframe view of the molecule by right-clicking on the screen background,
selecting Wireframe, and releasing.
17.11) If you wish to re-display any atoms hidden by UNIQ, use the unUNIQ command (see step
17.4), and then click on View – Show All. Otherwise, continue with the next step.
17.12) To generate other thermal ellipsoid displays, return to step 17.3. To create a view of the
unit cell contents, go to step 17.13. Otherwise, skip to step 17.19.
17.13) To create a view of the unit cell contents, first hide the labels. To do this, click on Labels,
drag to Labels, and release.
17.14) Right click the screen’s background and drag to Pack. Choose the x, y, and z limits you
want; the default values of 0 to 1 unit cells are usually best. Check the Show Cell option,
then click OK. This will create a packing diagram showing how the molecules pack
together in the crystal.
17.15) Rotate the structure to a desired viewpoint (often, packing diagrams viewed down the x,
y, and z axes are useful).
17.16) To print the view, click File, choose Print, then click OK in the print box.
17.17) To print a view down another axis, return to step 17.15. Otherwise, continue with the
next step.
17.18) To exit Pack, click on Atoms, drag to Trim, and release.
17.19) To create other plots, return to step 17.3. Otherwise, continue with the next step.