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

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

Fe3H6O15S2

InChI=1/7Fe.2H4O4S.H2O.8O/c;;;;;;;2*1-5(2,3)4;;;;;;;;;/h;;;;;;;2*1-4H;1H2;;;;;;;;/q;;4*+1;+2;;;;;;;;;;;-1/p-8

Controlled Keywords:magnetic behaviour, unusual bonding
Date Created:10 January 2005
Deposited On:16 Feb 2010 11:33
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 a7.342(2)
Cell length b7.342(2)
Cell length c17.007(5)
Cell angle alpha90.00
Cell angle beta90.00
Cell angle gamma120.00
Data collection temperature291(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0217
R Factor (All)0.0572
Weighted R Factor (Obs)0.0244
Weighted R Factor (All)0.0585

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/1222/)
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