Sample Originator: Ian R. Butlera.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University College of North Walesa
University of Southamptonb
C43H35Br2Cl9Fe2N4Ni
InChI=1/C15H14N2.C15H11N2.C5H6.C5H5.3CHCl3.2BrH.2Fe.Ni/c2*1-2-7-12(6-1)13-9-5-10-15(17-13)14-8-3-4-11-16-14;2*1-2-4-5-3-1;3*2-1(3)4;;;;;/h1,3-4,6-11,14H,2,5H2;1-11H;1-4H,5H2;1-5H;3*1H;2*1H;;;/q-2;;;;;;;;;;;+4/p-2
| Controlled Keywords: | ferrocene compounds, catalysis |
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| Date Created: | 02 February 2006 |
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| Deposited On: | 12 Jun 2014 14:30 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
The crystals were twinned (180 about -1 0 0 direct axis) at 41.4%
Data collection parameters
| Chemical formula | C43 H35 Br2 Cl9 Fe2 N4 Ni |
| Crystal morphology | Block |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 12.605(9) |
| Cell length b | 12.979(10) |
| Cell length c | 16.011(12) |
| Cell angle alpha | 89.829(3) |
| Cell angle beta | 86.600(4) |
| Cell angle gamma | 64.693(4) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 12.76 |
| R Factor (Obs) | 0.1109 |
| R Factor (All) | 0.2071 |
| Weighted R Factor (Obs) | 0.2258 |
| Weighted R Factor (All) | 0.2874 |
Citation: Butler, Ian R. and Horton, Peter N. and Hursthouse, Michael B. (2006) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1112/)
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