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
C48H36FeN6OS10Zn
InChI=1/3C12H10N2.C3H6O.C3H2S5.C3HS5.6CH4.Fe.Zn/c3*1-2-10-6-5-9-14-12(10)11-7-3-4-8-13-11;1-3(2)4;2*4-1-2(5)8-3(6)7-1;;;;;;;;/h3*2-9H,1H2;1-2H3;4-5H;4H;6*1H4;;/q;;;;;;;;;;;;;+3/p-3
| Date Created: | 23 March 2005 |
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| Deposited On: | 17 Feb 2010 13:15 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
There was some disorder of the methyl group in the m5phen rings.
Data collection parameters
| Chemical formula | C48 H36 Fe N6 O S10 Zn |
| Crystal morphology | Sheet |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 9.810(13) |
| Cell length b | 16.222(15) |
| Cell length c | 17.61(2) |
| Cell angle alpha | 67.34(8) |
| Cell angle beta | 78.62(13) |
| Cell angle gamma | 76.86(8) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0836 |
| R Factor (Obs) | 0.1549 |
| R Factor (All) | 0.3814 |
| Weighted R Factor (Obs) | 0.2851 |
| Weighted R Factor (All) | 0.3772 |
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/1166/)
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