The complete CIF file in TOPAS can not generated directly. I do to create different files with different part of the information, then it compiles (copy and paste) in one cif file. For export structure factor data use the command Out_FCF(file), that it produces the following lines in the file.fcf:

loop_

_refln_index_h

_refln_index_k

_refln_index_l

_refln_F_squared_calc

_refln_F_squared_meas

_refln_F_squared_sigma

_refln_observed_status

Dear Analio Dugarte

Many thanks for the response. However, since I am very new to this software, I can not easily implement commands.

Would it be possible for you to send me one of your .INP files that you already have implemented these commands for creating your cif files?

I am also in need of bond length and bond angle commands.

thanks

is your sample organic or inorganic?.

In final of the .inp file you put the following sentences:

Flatten( C1 C2 C3 C4 C5 C6 H3 H1 H2 H6 C7 S1 , , 25.6204492`, flatten_width, flatten_weight )

Out_CIF_STR(Clotrimazole_RR.cif )

xdd_out Clotrimazole_profile.txt load out_record out_fmt out_eqn

{

" %11.5f " = X;

" %11.5f " = Yobs;

" %11.5f " = Ycalc;

" %11.5f\n" = SigmaYobs;

}

phase_out Clotrimazole_tickmarks.txt load out_record out_fmt out_eqn

{

" %11.5f -200\n" = 2.0 * Rad * Th;

}

Out_FCF(Clotrimazole.fcf)

Flatten is for planar restriction (phenyl rings, etc).

Out_CIF_STR is for generate the cif file.

Out FCF is for generate the Fobs and Fcalc.

For bond lengh and bond angles, it calculates from the final cif using PLATON software (https://www.chem.gla.ac.uk/~louis/software/platon/).

In this moment i do not have avalaible a file, when i have access, I will send it to you. I recommend that to examinate the Durham tutorials (http://community.dur.ac.uk/john.evans/topas_workshop/topas_user_menu.htm)

dear Analio Dugarte

My sample is inorganic