Hi Nagasree,

Save your cif file by Mercury:

https://www.ccdc.cam.ac.uk/Community/csd-community/freemercury/

https://www.ccdc.cam.ac.uk/support-and-resources/CCDCResources/mercury.pdf

https://www.youtube.com/user/CCDCCambridge/videos?&ytbChannel=CCDCCambridge

Hi, this one does not require installation and works in any web-browser:

http://tilde-lab.github.io/player.html

Just drag and drop your CIF at the webpage. Of course, it is quite simple and not so feature-rich as the desktop software.

Dear Nagasree_Garapati, 

          "Mercury" software is used to visualize the .CIF file. But if you want to do some modifications in your structure file (.CIF) you have to install "SHEXTL-97". It is for solving or modifying the .CIF file through changing its bonds or atoms.

Extension Convertor: "Openbabel" (This tool is used to convert the extension whatever you want). It is reliable one and also it having more citations.

Thank You

Hi there,

I agree with Balachander to use Mercury software and also you can convert the extension file with hyper chem program from import order.

Good Luck,

Thank You all for your suggestions.

Avogadro also can read CIF files

Avogadro, I could not modify the structure after opening it.

I want to change a linker from one MOF molecule to convert it in to a another MOF.

Hi again,

You can try a free version of Winmostar,  a molecular builder easy to handle:

https://winmostar.com/en/index.php

https://winmostar.com/en/manual_en/V7/quickmanual_en.html

https://winmostar.com/en/movie_en.html

Hello,

If you want to visualize the structure, I advise using EnCIFer (it is lighter than Mercury). It also checks the CIF structure: https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/

To modify the CIF, you do not need any special software for that. The CIF files are just text files, so, you can open it with any text file editor (nano, vi, emac, notepad, even Microsoft Word).

I tried modifying in notepad. I am missing a bond between two carbon atoms.

@Nagasree, the bonds are fictional issues. They are draw by the programs using the proximity of the atoms.

As it is a crystal, you should respect the Wyckoff position or check how restricted is the program used to visualize the CIF. I mean, if you change the atom position, but the visualizer program checks the symmetry maybe it could not plot the "corrected" structure.

Thank You all for your suggestions and help.

I was able to change the positions and fix the bond issues as well.

Thank You

You can use Materials Studio which is absolutely powerful to visualize (for easily to capture the structure but not the best one to perform a sexy picture), model, optimize the geometry, and more...

Vesta :-)

And, as Ha Nguyen says, Materials Studio

Try using vista it's free and you can download it from: https://jp-minerals.org/vesta/en/download.html

How can I modify the rutile structure with vesta? I want to replace one oxygen by an nitrogen ligand. Thank you!

is there any way to convert CIF file into X-Y-Z data file (using 0 for space, 1 for oxygen, 2 for metal etc.)?

VESTA and MERCURY Software can be used for visualizing the cif files. One can also view the powder diffraction data.

OctaDist can visualize the CIF structure and calculate the distortion parameters. https://octadist.github.io/

Why are you modifying the CIF when the CIF of MIL-160 is already available? Go to the CCDC where the entry is called PIBZUY (CCDC no. 1828695). You can then get the xyz file for any calculations you would like to do.

cif files are generated by refinement of crystal structures, the most common refinement programs are SHELX and Olex. in order to generate a cif file you have to have hkl and res files. you cannot generate a cif file from a cif file. to visualize a cif file you can use olex or mercury