Sample Originator: Martin, B Smitha.
Data Collection: Simon J. Colesb and Michael B. Hursthouseb
Structure Determination: Simon J. Colesb.
Loughborough Universitya
University of Southamptonb
C27H32Cl2IrN2PS
InChI=1/C17H17N2PS.C10H16.2ClH.Ir/c1-14-12-21-17(19-14)18-13-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16;1-6-7(2)9(4)10(5)8(6)3;;;/h2-12H,13H2,1H3,(H,18,19);6H,1-5H3;2*1H;
| Controlled Keywords: | iridium compounds |
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| Date Created: | 29 September 2000 |
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| Deposited On: | 16 Feb 2010 12:44 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
Expected CO2H group not present. Assigned as a methyl group, -had to fix hydrogens as couldn’t see them in the difference map.
Data collection parameters
| Chemical formula | C27 H32 Cl2 Ir N2 P S |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 18.464(4) |
| Cell length b | 8.9586(18) |
| Cell length c | 17.375(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 109.44(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 150(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0453 |
| R Factor (All) | 0.0580 |
| Weighted R Factor (Obs) | 0.1134 |
| Weighted R Factor (All) | 0.1218 |
Citation: Smith, Martin, B and Coles, Simon J. and Hursthouse, Michael B. (2000) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/776/)
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