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University of Nebraska–Lincoln

Central Facility for Crystallography

Nebraska Center for Materials and Nanoscience

ORTEP (Oak Ridge Thermal Ellipsoid Plot)

 

 

Input: shelx res or cif file
Output: high quality structure picture *.jpg or *.png

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A typical procedure by these freewares:
1) platon *.cif ! Run Platon (Windows/Mac-X11/Linux)
2) Click ORTEP/ADP
3) Click Incl-HAtoms ! Hide H atoms
4) Click Color ! Switch to the black and white drawing
5) Click Decoration ! Hide title etc.
6) radii bonds to all 5 0.03 (in command line) ! Set all bond type to type 5 (17 lines) and bond radius to 0.03 Å
7) Click -RotZ+, -RotY+, and -RotX+ ! Adjust the picture to the best view
8) Click LabelSize ! Change the label size
9) Click MoveLabel and click and shift the labels ! Move the labels to the right positions
10) Click b&w-EPS ! Output the picture in *.ps format
11) Click Exit ! Quit platon
11) gsview *.ps ! Run Gsview (Windows/Mac-X11/Linux) to convert the picture
12) Save as the picture in your favorite format and resolution ! Output *.jpg or *.png
13) Gimp *.jpg ! Run Gimp (Windows/Mac-X11/Linux) to edit the picture when necessary

  • Cut the selected region of the picture

Open file -> type R or double click 'Select rectangular regions' -> toggle mouse pointer to select the wanted area of the picture -> Edit/Cut -> Edit/Paste as New -> File/Save as a new picture

  • Add your favorite font for atomic labels

Open file -> type T or double click 'add text to the image' -> click 'Aa' and select the font type (e.g. Helvetica or Tahoma) -> change font size -> double click the position in the image you wanna put the label -> type the label name in the jump-out window -> repeat the previous two steps for all atoms -> page up or page down or Layer/Stack/Select... to select the layer -> type M or double click 'Move layers & selections' to move the labels to the right positions.

 

Example 1:

ortep1


Another more convenient way is to use the commerical program, Diamond. It is a nice visualization software and easy to use.

Example 2:

ortep2