This example uses manually extracted intensity data using XFIT
from 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)).
It should be noted that this structure was originally solved by manual interpretation of a 3D Patterson map generated by Shelx76. Also refer to Armel LeBail's Tutorial on solving structures from powder data
This structure also solves with EXPO from the Sirware group [CCP14 Web Mirror] As EXPO is an integrated system for solving crystal structures from powder data using direct methods, it would be advisable to try this software system first.
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Starting InformationThe starting information that is normally known before starting WinGX is:
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Normally you would be doing the following:
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Preparation Before Solving Data
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You can now try and solve the structure using the variety of Single Crystal Structure Solution software that WinGX links into. |
Try and Solve Using DIRDIF PATTY (Patterson Map and Fourier Cycling)
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Try and Solve Using Shelx Patterson (Patterson Map and Fourier Cycling)
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Continue on trying out the various programs and options as per
trying to solve on a problematic Single Crystal structure.
Excluding reflections that are too overlapping and other options may have to be tried. Again, refer to the above tutorial by Armel Le Bail on structure solution from Powder Data. |