Fe~3~O~9~S~2~, 3(H~2~O)

Sample Originator: Andrew S. Willsa.

Data Collection: Simon J. Colesb and Michael B. Hursthouseb

Structure Determination: Simon J. Colesb.

University College Londona
University of Southamptonb



Controlled Keywords:magnetic behaviour, unusual bonding
Date Created:10 January 2005
Deposited On:16 Feb 2010 11:35
Deposited By:Mr Steve Lamond

Depositor Comments

NB the files on this record were generated from printed data tables, for this reason there are no esds on the atomic coordinates/bond lengths and there is no hkl file. OCR was used to obtain atomic coordinates and ADPs and a res constructed to generate a cif which was simulated from the data summary table (attached). No hydrogen atom coordinates were provided and it was not possible to locate the water hydrogens.

Data collection parameters

Chemical formulaFe3 H6 O15 S2
Crystal morphology
Crystal systemtrigonal
Space group symbolR-3m
Cell length a7.338(3)
Cell length b7.338(3)
Cell length c16.995(7)
Cell angle alpha90.00
Cell angle beta90.00
Cell angle gamma120.00
Data collection temperature120(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0580
R Factor (All)0.1440
Weighted R Factor (Obs)0.0610
Weighted R Factor (All)0.1458

Citation: Wills, Andrew S. and Coles, Simon J. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1221/)
Export as: oreChem EndNote BibTeX ASCII Citation

Repository Staff Only: item control page