Sample Originator: Lee Martina.
Data Collection: Peter N. Hortonb
Structure Determination: Peter N. Hortonb and Michael B. Hursthouseb.
Nottingham Trent Universitya
University of Southamptonb
C38H27CrNNaO12S24
InChI=1/3C10H8S8.C2H3N.3C2H2O4.Cr.Na/c3*1-2-12-6-5(11-1)15-9(16-6)10-17-7-8(18-10)14-4-3-13-7;1-2-3;3*3-1(4)2(5)6;;/h3*1-4H2;1H3;2*(H,3,4)(H,5,6);1H,(H,5,6);;/q;;;;;;-2;+6;+1/p-5
| Identification Number: | 10.5258/ecrystals/1232 |
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| Controlled Keywords: | charge-transfer complexes, BEDT-TTF |
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| Date Created: | 29 September 2009 |
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| Deposited On: | 22 Jan 2010 14:21 |
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| Deposited By: | Dr Peter N Horton |
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Depositor Comments
User Ref Code:-ADOLINA4
Data collection parameters
| Chemical formula | C38 H27 Cr N Na O12 S24 |
| Crystal morphology | Plate |
| Crystal system | Monoclinic |
| Space group symbol | P2(1) |
| Cell length a | 10.4088(4) |
| Cell length b | 14.7524(8) |
| Cell length c | 18.2275(8) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 94.741(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0373 |
| R Factor (Obs) | 0.0976 |
| R Factor (All) | 0.1731 |
| Weighted R Factor (Obs) | 0.1964 |
| Weighted R Factor (All) | 0.2397 |
Citation: Martin, Lee and Horton, Peter N. and Hursthouse, Michael B. (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1232)
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