Crystal Structure of (BEDT-TTF)2-Cu(NCS)2 (Ball/Stick)
Identifying atoms/Changing representations of atoms and bonds
At first glance, the structure of Figure 3.23 seems complicated. Since there is only one Cu atom
in the formula unit, k-(BEDT-TTF)2Cu(NCS)2, the user may first find out the Cu atom locations. Use
the command Select: Some Atoms... command to open the Select Atoms dialog box, check
the Element option of the box, type "Cu" in the edit field, and close the box by clicking the OK button.
This will select all the Cu atoms in the unit cell and highlight them in the display. (This is the dialog
box method of selecting atoms.) Furthermore, the user may label the selected atoms using the
command Label Atoms: Selected Atoms Only command. The Cu-01-0 atom is the unique atom, and
Cu-01-1 is generated from Cu-01-0 by the symmetry operation. A unit cell of k-(BEDT-TTF)
2Cu(NCS)2 has two Cu(NCS)2 units.
Perspective view of the unit cell of k-(BEDT-TTF)
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