Sample Originator: Michael B. Hursthouse, Mark E. Light, Simon J. Coles, J. W. Steed, D. J. Evans, C. Jones, D. J. Willock, A. A. Dickinson, A. Rossin, R. J. Calder and Simon Aldridge.
C19H18B2Fe2O8
InChI=1/C5H5.C3H4BO2.2CO.Fe/c1-2-4-5-3-1;1-2-5-4-6-3-1;2*1-2;/h1-5H;2-3H2;;;/q;+1;;;-1
| Identification Number: | 10.5258/ecrystals/64 |
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| Controlled Keywords: | ggsh |
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| Date Created: | 08 June 2001 |
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| Deposited On: | 21 Jan 2008 15:28 |
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| Deposited By: | A.N. Admin |
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Depositor Comments
Dinuclear species containing iron centres linked via various bridging boryl ligands have been synthesised and a combination of crystallographic, computational and spectroscopic (Mössbauer, IR, Raman) techniques have been used to probe the bonding in these complexes.
Data collection parameters
| Chemical formula | C9.50 H9 B Fe O4 |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | C2/c |
| Cell length a | 26.798(2) |
| Cell length b | 6.0907(6) |
| Cell length c | 12.6373(15) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 108.968(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0427 |
| R Factor (All) | 0.0732 |
| Weighted R Factor (Obs) | 0.0886 |
| Weighted R Factor (All) | 0.1054 |
Citation: Hursthouse, Michael B. and Light, Mark E. and Coles, Simon J. and Steed, J. W. and Evans, D. J. and Jones, C. and Willock, D. J. and Dickinson, A. A. and Rossin, A. and Calder, R. J. and Aldridge, Simon (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/64)
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