Sample Originator: Simon G. Carlinga and Lee Martinb.
Data Collection: Peter N. Hortonc and Michael B. Hursthousec
Structure Determination: Peter N. Hortonc.
Royal Institutiona
Nottingham Trent Universityb
University of Southamptonc
C50H32Cr2O20S32
InChI=1/2C8H16S4.2C2H2O4.CH2O2.Cr/c2*1-3-9-7-11-5-6-12-8-10-4-2;2*3-1(4)2(5)6;2-1-3;/h2*5-6H,3-4,7-8H2,1-2H3;2*(H,3,4)(H,5,6);1H,(H,2,3);/q;;;;;+5/p-5/b6-5+;6-5-;;;;
| Date Created: | 09 November 2004 |
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| Deposited On: | 17 Feb 2010 16:15 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
The ethylene groups of the BEDT-TTF molecules are disordered over two sites.
The Cr2(C2O4)5 unit is disordered over two positions, which is related by symmetry operations.
Data collection parameters
| Chemical formula | C50 H32 Cr2 O20 S32 |
| Crystal morphology | Plate |
| Crystal system | monoclinic |
| Space group symbol | C2/m |
| Cell length a | 22.831(5) |
| Cell length b | 10.900(2) |
| Cell length c | 16.916(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 124.56(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0507 |
| R Factor (All) | 0.0652 |
| Weighted R Factor (Obs) | 0.1114 |
| Weighted R Factor (All) | 0.1174 |
Citation: Carling, Simon G. and Martin, Lee and Horton, Peter N. and Hursthouse, Michael B. (2004) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1074/)
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