After performing Rietveld refinement of the powder X-ray diffraction pattern, we can export a full-cif file by clicking the menu "Export/ Entire project as/ Full CIF". This file already includes the structure factor table. However, when I checked the validation of the structure by "checkCIF", it can't identify the structure factor (maybe the format of the structure table in Full-cif exported from GSAS-II is not matched to that in checkCIF). The best solution is to use a structure-factor file with *.cfc format. My question is how to export the structure factor with *.cfc format from GSAS-II? If it can't, how to convert the structure factor exported from GSAS-II to *.cfc format?
For example, the structure factor table exported from GSAS-II is as follows:
# STRUCTURE FACTOR TABLE
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_calc
_refln_phase_calc
_refln_d_spacing
_gsas_i100_meas
1 0 -2 7751.3677 7570.1394 180.0 3.64445 18.55
1 0 4 55343.1063 55954.8686 180.0 2.66195 100.00
1 1 0 48523.4580 50517.5460 -0.0 2.49973 42.86
0 0 6 6830.0437 5958.9571 0.0 2.25016 2.64
The structure factor *.cfc is formatted as:
loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_include_status 2 0 0 85.57 58.90 1.45 o 3 0 0 15718.18 15631.06 30.40 o 4 0 0 55613.11 49840.09 61.86 o 5 0 0 246.85 241.86 10.02 o
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