# How to create .CIF file from DRX data in a paper, for compound not found in crystallographic database

I tried to recover a .CIF file with the crystal structure for the compound discussed in this 2006 paper, 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.

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?

• If you cannot find any software, as the system is tetragonal and you know $a=b \ne c$ and $\alpha=\beta=\gamma=90$ and the fractional positions given the table, you should be able to reproduce the structure quite easily. – porphyrin May 2 '20 at 8:23
• Recently, this question was asked on materials.SE – marcin May 9 '20 at 13:40
• You can fairly easily create your own CIF with VESTA using the space group and unit cell parameters from Table 1 and atomic coordinates from Table 2. – andselisk Mar 6 at 14:44

You can't find this entry in CCDC's CSD, because the scope of this database are small organic, or organometallic molecules' crystal structures. (For large organic molecules, analogue studies' data may be found, e.g., on wwpdb.org.) Because your compound is considered as inorganic*, you'll find it in the ICSD, the inorganic crystal structure database.

Note, the paper includes the statement:

«Further details of the crystal structure investigation may be obtained from Fachinformationszentrum Karlsruhe, 76344 Eggenstein-Leopoldshafen, Ger-many (fax: +49-7247-808-666; e-mail: crysdata@fiz-karlsruhe.de, http://www.fiz-informationsdienste.de/en/DB/icsd/depotanforderung.html) on quoting the depository number CSD-417100.»

Because CCDC and ISCD established in 2018 a search interface in common, and entries' labels in both databases differ from each other, it is easy to find the record here. It is not as comfortable as their own GUI and API interfaces (example ICSD), but it is possible to download the record's .cif.

Note that complementary to these two databases, there are others like e.g., the American Mineralogist Crystal Structure Database and the COD. Entries 2100155, 2100156, and 2100157 of the later for example point to the .cif about $$\ce{Sr(OH)2 ·8H2O}$$ of a study by Ricci et al. at 20, 100 and 200 K, published 2005 in Acta Cryst. B.

*) A simplified definition of «organic compound» is that it is molecular and contains at least one carbon atom excluding carbon oxides ($$\ce{CO, CO2}$$, and others), their hydrates, and simple metal carbonates ($$\ce{H2CO3, HCO^-_3, CO^{2-}_3}$$).