Preparing input file for indexing

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Preparing input file for indexing in EXPO2011

To run EXPO2011 for indexing you need to create an input file (*.exp).  You can create an input file for indexing accessing by selecting via graphic interface the creation of a new project by the menu "File" > "New".

You must specify the structure name, the profile counts filename and its format, the wavelength and the type of radiation source. Click on button 'Cell Determination by N-TREOR' and press 'Save'. In addition you can activate the check buttons 'Find Space Group' and 'Structure Solution' if you intend to continue the crystal structure determination process with the two following steps: space group determination and structure solution. The following picture is an example of crystal structure determination of the triphenylphosphine from the unindexed pattern. The 2theta range between 3.0 and 55 was selected. It is suggested to remove the region at high 2theta values when the signal noise could be very high and the overlapping of reflections very severe. The input files are in the directory 'examples'. Use the button 'Open' to import an existing input exp file.

When you press the button 'Save' an input file pph3s.exp will be created in the same folder of powder data file and automatically loaded by the program for the indexing. Its content is the following one:

%structure pph3s
%job structure pph3s
%init
%data
range 3.000 55.000
pattern pph3s_aldrich.dat
filetype XY
synchr
wave 1.000972
findspace
%ntreor
%continue

Two lines are important for indexing in the input file: line with command "%ntreor" to enable the indexing by N-TREOR09, line with directive "findspace" to enable the program to determine the space group. You can read the meaning of other lines of the input file in the chapter "command and their use" of this manual.

Alternatively you can edit a new input file or modify an exiting input file with a text editor and save it with extension '.exp'. Once a time the input file has been created, load the exp input file from menu 'File' > 'Load & Go'.

More details about preparation of data are here.



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