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
C45H30FeN6OS10Zn
InChI=1/3C12H8N2.C3H6O.C3H2S5.C3S5.Fe.Zn/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-3(2)4;2*4-1-2(5)8-3(6)7-1;;/h3*1-8H;1-2H3;4-5H;;;/q;;;;;;;+2/p-2
| Controlled Keywords: | conductors |
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| Date Created: | 20 October 2005 |
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| Deposited On: | 17 Feb 2010 13:50 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
There is a molecule of acetone in the unit cell that was quite thermally disordered and thus only the best position used.
Data collection parameters
| Chemical formula | C45 H30 Fe N6 O S10 Zn |
| Crystal morphology | Plate |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 10.0588(11) |
| Cell length b | 15.0027(18) |
| Cell length c | 17.275(2) |
| Cell angle alpha | 67.078(6) |
| Cell angle beta | 78.350(7) |
| Cell angle gamma | 77.787(6) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.1354 |
| R Factor (All) | 0.3025 |
| Weighted R Factor (Obs) | 0.2583 |
| Weighted R Factor (All) | 0.3269 |
Citation: Turner, Scott S. and Horton, Peter N. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1167/)
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