18
$\begingroup$

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 - $\ce{Sr(OH)2·8H2O}$ - from Cambridge Crystallographic Data Centre (CCDC), but couldn't find it. The paper itself has tables with information recovered from x-ray diffraction data, as shown below.

enter image description here

enter image description here

Is there any free software or open source tool where I can just type the data from these tables to assemble a crystal structure like the ones I'm used to download from the database? How can I do it?

I posted this question in chemistry.stackexchange at first, before materials.stackexchange entered beta. As it went unanswered, I'm giving it a try here.

References:

  1. Reuter, H.; Kamaha, S.; Zerzouf, O. Hydrogen Bonds in the Crystal Structure of Strontium Hydroxide Octahydrate Sr(OH)2 · 8H2O. Zeitschrift für Naturforschung B 2007, 62 (2), 215–219. DOI: 10.1515/znb-2007-0212.
Improve this question
$\endgroup$

2 Answers 2

Reset to default
17
$\begingroup$

You can use the free software VESTA for creating a new structure by following steps

  1. From the file menu choose New structure
  2. Go to Unit cell panel and choose the space group of the structure

enter image description here

  1. Enter the lattice parameters in the same panel
  2. Change to Structure parameters panel and enter x,y,z and Ueq of each atom one by one

enter image description here

  1. Save the structure and after verifying that the wyckoff positions displayed by the software matches with that of the publication, you can export it to cif.
Improve this answer
$\endgroup$
8
$\begingroup$

The journal requires that the data is deposited in CCDC, ICSD or CRYSTMET.

This one was apparently deposited in ICDC with the depository number CSD-417100 (the number is given in the paper, I don't have access to the database).

If you also don't have access to ICDC write an e-mail to the author asking for the CIF file. Most academics are happy to answer such requests.

Improve this answer
$\endgroup$

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .