Sample Originator: Martin B. Smitha.
Data Collection: Mark E. Lightb and Michael B. Hursthouseb
Structure Determination: Mark E. Lightb.
Loughborough Universitya
University of Southamptonb
C45.50H47ClF6IrN2O1.50P2
InChI=1/C35H30N2OP.C10H15.CH4O.ClH.F5P.FH.Ir/c1-24-21-32-33(22-25(24)2)37-31(23-30(36-32)28-17-9-11-19-34(28)38)29-18-10-12-20-35(29)39(26-13-5-3-6-14-26)27-15-7-4-8-16-27;1-6-7(2)9(4)10(5)8(6)3;1-2;;1-6(2,3,4)5;;/h3-23,31,37-38H,1-2H3;1-5H3;2H,1H3;1H;;1H;/t31-;;;;;;/m0....../s1
| Controlled Keywords: | polyphosphines |
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| Date Created: | 07 May 2002 |
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| Deposited On: | 16 Feb 2010 13:52 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were placed in idealised positions and refined using a riding model.
Data collection parameters
| Chemical formula | C45.50 H47 Cl F6 Ir N2 O1.50 P2 |
| Crystal morphology | |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 9.717(3) |
| Cell length b | 21.562(8) |
| Cell length c | 19.784(10) |
| Cell angle alpha | 90.000 |
| Cell angle beta | 91.242(1) |
| Cell angle gamma | 90.000 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0659 |
| R Factor (All) | 0.1768 |
| Weighted R Factor (Obs) | 0.0982 |
| Weighted R Factor (All) | 0.1256 |
Citation: Smith, Martin B. and Light, Mark E. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1148/)
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