Orthoganol coordinates to Crystal ?

Michael Antolovich mantolov at golum.riv.csu.edu.au
Thu Aug 27 00:58:50 EST 1992


Here is a dumb question :-
	Does anyone out there have a 'easy' method of getting a molecule
in orthoganol coordinates into crystal coordinates ?  (We had a
structure which was taken from an X-ray, minimised it in Orthoganol
space and now want to get it back into the same X-ray space....  I guess
we have to keep some of the crystal coordinates to get the origin and
orientation right....  Any thoughts or experiences would be appreciated....
					Thanks,
					Michael
PS The X-ray was minimised in SHELX if that helps.  I was under the
impression that SHELX could probably build up a structure from known
bond distances and angles ?  (I'm not the crystallographer, just the
molecular modeller :-)

-- 
______________________________________________________________________________
\          Michael Antolovich in Wagga Wagga, a great place to be be...      /
 \     mantolovich at golum.riv.csu.edu.au OR antolovich at zac.riv.csu.edu.au    /
  \________________________________________________________________________/




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