Sample Originator: Scott S. Turnera.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Surreya
University of Southamptonb
C56H40CrN6S36
InChI=1/C4H6S2.2C4H8S.C3H6S.C2H4S.7C2H2.3CNS.14CH4.Cr.14H2S.7H2/c1-3(5)4(2)6;2*1-3-4(2)5;1-2-3-4;1-2-3;7*1-2;3*2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2H3;3H2,1-2H3;3,5H,1-2H3;3H,2H2,1H3;2H,1H3;7*1-2H;;;;14*1H4;;14*1H2;7*1H/q;;;;;;;;;;;;3*-1;;;;;;;;;;;;;;;+3;;;;;;;;;;;;;;;;;;;;;/b;;4-3+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
| Identification Number: | 10.5258/ecrystals/927 |
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| Controlled Keywords: | chromium, charge transfer, conduction, magnetic compounds |
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| Date Created: | 24 September 2002 |
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| Deposited On: | 24 Sep 2013 22:17 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C56 H40 Cr N6 S36 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 10.9353(3) |
| Cell length b | 11.1412(2) |
| Cell length c | 15.5260(4) |
| Cell angle alpha | 81.6310(10) |
| Cell angle beta | 82.6910(10) |
| Cell angle gamma | 86.1200(10) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0388 |
| R Factor (Obs) | 0.0379 |
| R Factor (All) | 0.0749 |
| Weighted R Factor (Obs) | 0.0757 |
| Weighted R Factor (All) | 0.0862 |
Citation: Turner, Scott S. and Horton, Peter N. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/927)
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