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Questions tagged [crystallographic-information-file]

For questions about the use of Crystallographic Information File – file format used in structural sciences.

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19 votes
2 answers
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How can I create a .CIF file from x-ray diffraction data in a paper, for compound not found in crystallographic database

I tried to recover a .CIF file (Crystallographic Information File) with the crystal structure for the compound discussed in a paper by Reuter et. al.[1], strontium hydroxide octahydrate - $\ce{Sr(OH)2·...
ksousa's user avatar
  • 4,108
17 votes
2 answers
369 views

Is it necessary to optimize structures obtained from a cif file?

Crystallographic Information Files (CIF) are, in general, obtained from experimental measurements. Since the information originated from real samples, is it mandatory to relax the structure in order ...
Anibal Bezerra's user avatar
14 votes
7 answers
4k views

How do I extract a molecular structure from a CIF file?

When I open a CIF file of a crystal structure in a typical molecular editor like Avogadro, then I just see a few symmetry-unique atoms scattered around the unit cell. But I don't see the full molecule ...
Felix's user avatar
  • 1,431
13 votes
1 answer
2k views

Extracting molecular structure from CIF file using VESTA or Mercury

I am trying to extract XYZ coordinates from a CIF file for a molecule to use in DFT calculations. I have Mercury and Vesta installed on my computer. Whenever I open the files, I get the following ...
Collodial_machine 's user avatar
12 votes
2 answers
516 views

How to sort a supercell for a molecular crystal?

I am trying to build a supercell of the following (below) molecular crystal from its .cif file. How do I sort a supercell here according to each molecule in the supercell? I'm not tethered to a ...
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