Sample Originator: Lee Martina.
Data Collection: Peter N. Hortonb
Structure Determination: Peter N. Hortonb and Michael B. Hursthouseb.
Nottingham Trent Universitya
University of Southamptonb
C~30~H26~Cl~4~FeOS~24~
InChI=1/3C10H8S8.4ClH.Fe.H2O/c3*1-2-12-6-5(11-1)15-9(16-6)10-17-7-8(18-10)14-4-3-13-7;;;;;;/h3*1-4H2;4*1H;;1H2/q;;;;;;;+4;/p-4
| Identification Number: | 10.5258/ecrystals/1235 |
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| Controlled Keywords: | charge-transfer complexes, BEDT-TTF |
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| Date Created: | 26 November 2009 |
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| Deposited On: | 22 Jan 2010 15:39 |
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| Deposited By: | Dr Peter N Horton |
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Depositor Comments
User ref code:- LeeMnFeOx3
Sample split(twinned) (31%) 6.1degrees about direct vector 1 0 0.
Data collection parameters
| Chemical formula | C30 H26 Cl4 Fe O S24 |
| Crystal morphology | Sheet |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 8.8505(2) |
| Cell length b | 16.2148(5) |
| Cell length c | 16.5501(4) |
| Cell angle alpha | 96.9670(10) |
| Cell angle beta | 93.664(2) |
| Cell angle gamma | 90.307(2) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0814 |
| R Factor (All) | 0.1107 |
| Weighted R Factor (Obs) | 0.1399 |
| Weighted R Factor (All) | 0.1627 |
Citation: Martin, Lee and Horton, Peter N. and Hursthouse, Michael B. (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1235)
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