WinGX allows you create ordered sets of residues and
atoms of molecules that may have become split between different
molecules or parts of the cell. Normally this would be done
on organic materals, but this also works for
many inorganic materials as well; with the following being that of
a Polymeric Lithium Titanate structure.
May 2000 Update: as of WinGX 1.63, assembling of residues is now done within SXGRAPH. (before this was performed by a separate menu on the WinGX menu bar).
This example uses the structure of Li0.92Ti2.88O6 as published in (I.E. Grey, L. M. D. Cranswick, C. Li, L. A. Bursill, and J. L. Peng, "New Phases Formed in the Li-Ti-O System under Reducing Conditions", Journal of Solid State Chemistry, 138, 74-86 (1998)).
The initial co-ordinates are taken from part of the tutorial on using WinGX for Powder Diffraction Extracted Intensities for Structure Solution and Space Group Assignment.
The initial Shelx INS file has the
Opening up the Shelx INS file in cameron shows how the atoms in this structure are in separate parts of the cell, but it would be nice if the unique atoms could be is such positions as they bond nicely for convenient viewing and such exercises as slant plane fourier maps defined by the position of 3 unique atoms.
To enter the SXGRAPH (Primarily a GUI interface for handling Shelx *.RES and *.INS files), select: Refine, SXGRAPH.
Within SXGRAPH, select Model, Assemble Residues after which WinGX will do it's duty to this structure.
The resulting co-ordinates:
Noe do File, Save INS File to save the changes you have done.