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 |
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| Date Created: | 10 January 2005 |
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| Deposited On: | 16 Feb 2010 11:33 |
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| Deposited By: | Mr Steve Lamond |
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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 formula | Fe3 H6 O15 S2 |
| Crystal morphology | |
| Crystal system | Trigonal |
| Space group symbol | R-3m |
| Cell length a | 7.342(2) |
| Cell length b | 7.342(2) |
| Cell length c | 17.007(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 120.00 |
| Data collection temperature | 291(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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