You are not quite correct about Mercury.

1.  It is not limited to 50 degrees - you can change that in the powder window.  Normally, there is not much more beyond 50 for Mo.

2.  You can export your data as a tab delimited file (.tsv) and read it into quite a few other programs like Excel in order to overlay plots or customize your plots.

One simple procedure to compare diffraction patterns is:

a) Calculate the diffraction pattern using Power Cell (http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html) you only needs lattice parameters, space group and wyckoff positions of the constituent atoms) and then save it as a x_y file (which is an option in Power Cell).

b) Import the x_y file in Origin or SigmaPlot.

c) Add the experimental diffraction pattern.

Good look

Pedro Grima

You are not quite correct about Mercury.

1.  It is not limited to 50 degrees - you can change that in the powder window.  Normally, there is not much more beyond 50 for Mo.

2.  You can export your data as a tab delimited file (.tsv) and read it into quite a few other programs like Excel in order to overlay plots or customize your plots.

Thanks for that info regarding Mercury, I guess that is why the pattern is the size it is.

Thanks for the info regarding Powder, I am a bit confused regarding the lattice parameters, I don't really know them, I will have to take a look manually at the cif file, I guess powder cell does not import the .cif file to plot right?

Do I need to create a new structure by searching and manually putting the parameters in?

It has B(Temp), SOF and ion, not sure what they mean.

It does not have the wyckoff positions in these files, as far as I can tell from the ones I got from crystallography.net.

any thoughts?

Does the Free Version of Mercury save the powder pattern as a data file, I see only as an image.

I have Sci-Davis or Excel, I guess you mean import it in those programs? I don't have Sciplot or Origin.

Charalambos, if you look at the free version of Mercury, all of the capabilities that I mentioned are there.

1. Load .cif file for whatever structure you want into Mercury.  You can not only find them from CCDC, but also from the Open Crystallography database.   http://www.crystallography.net/cod/index.php

2.  In Mercury, there is a menu name "Calculate" and one of the items below it is "Powder Pattern".  Once you select that, a new window opens with the powder pattern displayed.

3.  There is a button labeled "customize" and that lets you change wavelength of x-ray, range of two theta, how many degrees per step and a few other things.

4.  Once you have it set the way you want, you can click on the button "Save..."  That opens a dialog box where you can choose the type of data you want saved. The .tsv file (tab separated) is one that is easy to import into Excel.  In Excel, you can turn the data into a plot and customize it any way you want including overlaying two patterns.  There are a number of other formats, but this is the one that most easily can be imported into other plotting programs.

Good luck with your project.

Dear Charalambos Georgiou ,

You can use the software 'Diamond'.By using your cif file you can draw powder patterns and easly compare with your powder data.use this link.  http://www.crystalimpact.com/diamond/support.htm. 

All the best

"I want to normalize my data to a theoretical pattern in full prof, I can load the CIF file but I cannot normalize it as winplot freezes"

It is not clear to me if you obtained the file with extension .sim. In any case you have to do this with Fullprof.

when you have the file.CIF file:

1) open the editor of PCR files (EdPcr in the upper bar)

2) select Cif=>Pcr bottom and then select the file.CIF file

3) run FullProf; a file.PCR file is generated

4) open this file.PCR file and put 2 under Dum

5) run again Fullprof; a file.SIM file is generated

6) open the pattern file (file.SIM) selecting INSTRM=0 in the "Format of data file" window

if you want to compare this simulated pattern with the experimental one, you can now open your experimental pattern (file.DAT). I guess you have a 2-columns data file (2theta; Intensity). Be aware of the fact that in the file.DAT the first line must be "XYDATA"; then there must be other 5 lines of text and data must start from the 6th line only. that is your file.DAT should look like:

XYDATA

sample: TiO2

radiation: Cu

user:....

line 4

line 5

10.00 1205

10.02 1199

.....       ........

to open this file.DAT you have to select INSTRM=10 in the "Format of data file" window

when both file.CIF and file.DAT are opened go to "Calculation" and select "Normalization"

From what I see, "Diamond" does not appear to be free.  

Thanks for the update and information regarding Mercury, I am checking this out now.

Alberto...

Are:

line 4

line 5

Just blank lines?

Yes.....Diamond is not free, they have a version where you cannot save files, so maybe I could do print screen when the images are on the screen instead and copy and paste that to power point.

I will check your advice out.

You know I started this last year and still could not figure out how to do this and only now am I getting  an idea, I discovered all sorts of different software which could do something by reading various posts here and googling but got lost in the big lake when I thought when I started I stepped into a shallow puddle.... (Wrong) :-/ oh well that is PhD and research life.... you learn as you go on.

I am basically trying to a mixture of FAPbI3+SnF2 (1:1) molar ratio in DMF and left to naturally dry out, to see if there was any Sn or F2 displaced in the lattice, which is unlikely, or maybe a new phase was produced or the SnF2 increased the mixture of phases which I have read, or increased the peak heights which I have read here too. I am not sure as it could be that or maybe a hint of a slightly affected perovskite crystal structure by the SnF2.

So of all the files I have from scans, I need to compare them each to various phases and innaccurately get a rough idea of what I could have.

I am no a crystallographer to spend time doing reitveld refinement and work out the theoretical lattice constants of a possible new structure, but to qualitatively get an idea of what happened would be useful.

Thanks for the input guys will let you know.

Ok , so far so good, I am using scidavis to load the csv files that were saved in Mercury from the calculated pattern. I am comparing them to my measured data. Diamond seemed to need more complicated steps to load files I was not sure I had.

"Are:

line 4

line 5

Just blank lines?"

lines 1 to 5 are text lines; you can write something there (as I did in the example above for lines 1,2,3) or leave them blank

Did you get what you needed from the Mercury output?

Yes I did thank you, The mercury powder pattern was saved as a .raw file and then I converted that to either a .dat file or something else. Sometimes I saved it as an .xy file too or .dat, I did this with ConvX or PowDLL , there was also CMPR that I used to load and save as other formats. It was quite complicated. Some new software to identify the .cif files I and other scans would need various other files or things. In the end I just visually compared the positions and heights of the peaks. I eventually found that there was a decent chance I obtained what I wanted but this was after 1 year of leaving the files and then revisiting being pleased but then again realising to reproduce it would be difficult and would need to send the sample for much higher resolution scans being a perovskite and this would only be able to be done at Diamond. I am no Crystal expert, so I couldn't waste more of my PhD time to attempt to make more. But it was good to know I possibly made what I tried to. albeit once :-) Now I that is kind of closed but not good enough for a paper, I am trying to focus on other parts of my PhD. I am still very behind but hope is there ... hopefully the results none yet worth publishing will be good enough for publishing and getting a PhD, still 4 years down the line but there is hope there. :-)

Just to complete the picture:

You might use the DISCUS software as well for calculating diffractions patterns.

https://github.com/tproffen/DiffuseCode

However, it might be the sledgehammer for your nut...