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Tutorials and Examples

Louis Farrugia's WinGX Single Crystal Suite

GUI based Assembling and Reassembling Residues with WinGX

The CCP14 Homepage is at http://www.ccp14.ac.uk
[Tutorials page] | [WinGX Tutorial Index] | [SXGRAPH Tutorial Index]

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 following co-ordinates

TI1  3    0.000000    0.000000    0.000000    10.25000    0.05811
TI2  3    1.144282    0.500000    0.520498    10.50000    0.03427
O3   2    1.094371    0.000000    0.256022    10.50000    0.05397
O4   2    1.227591    1.000000    0.687662    10.50000    0.13380
O5   2    1.081518    0.500000    0.899902    10.50000    0.00001

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.

Original atomic positions as shown by SXGRAPH

Within SXGRAPH, select Model, Assemble Residues after which WinGX will do it's duty to this structure.

Model, Assemble Residues Option

Assemble Residues Option Completed

The resulting co-ordinates: 

TI1   3    0.000000    0.000000    0.000000    10.25000    0.05811
TI2   3    0.144282   -0.500000    0.520498    10.50000    0.03427
O3    2    0.094371    0.000000    0.256022    10.50000    0.05397
O4    2    0.227591   -1.000000    0.687662    10.50000    0.13380
O5    2    0.081518   -0.500000   -0.100098    10.50000    0.00001

Noe do File, Save INS File to save the changes you have done.

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