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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.

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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.
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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

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  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

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  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.
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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.

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