Pat, I finally got around to checking on
http://macxray.chem.upenn.edu/cells/cifs/938.cif.
The problem is a general one: Jmol always shifts the geometric center of
symmetry-generated points into the unit cell. This was the key to making
symmetry operators work well.
However, Jmol does not alter the original file positions. In the case
where the geometric center of the file coordinates lies outside the unit
cell (as in this case), those coordinates are "left behind".
But I have an idea....
Bob
P.J. Carroll wrote:
>I have a CIF of a metal complex in which the metal is on a
>crystallographic center of symmetry. Thus the CIF only contains
>co-ordinates of half a molecule and the symmetry position -x, -y, -z
>should produce the second half. When I do a load "" {1 1 1}, this
>second half is not produced. It finally is with a load "" {2 2 2}.
>
>To see what I'm talking about, take a look at:
>
> http://macxray.chem.upenn.edu/cells/938cell.html
>
>I assume it has something to do with the co-ordinates of all the
>atoms in that second half being negative (which, then, when
>translated +1, +1, +1 should end up in the center of the original
>unit cell).
>
>
>
>Pat
>
>
>
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