Sample Originator: Simon Aldridgea.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Oxforda
University of Southamptonb
C144H96B3F78Fe4Ga4O8
InChI=1/C10H16.C10H15.C8H18.C6H6.2C3H6.C2H3F.2C2H2.CHB.5CH2F2.7CH3F.4CH3O.19CH4.8F2.16FH.2Fe.2Ga.6H2.4H/c2*1-6-7(2)9(4)10(5)8(6)3;1-4-6-8(3)7-5-2;1-2-4-6-5-3-1;2*1-3-2;1-2-3;3*1-2;5*2-1-3;11*1-2;;;;;;;;;;;;;;;;;;;;8*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6H,1-5H3;1-5H3;8H,4-7H2,1-3H3;1-6H;2*3H,1H2,2H3;2H,1H2;2*1-2H;1H;5*1H2;7*1H3;4*2H,1H2;19*1H4;;;;;;;;;16*1H;;;;;6*1H;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+2;;;;;;;;;;/p-2
| Identification Number: | 10.5258/ecrystals/1180 |
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| Controlled Keywords: | metal carbenes |
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| Date Created: | 23 February 2006 |
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| Deposited On: | 28 Mar 2012 13:04 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
There was disordered in the various ionic species.
The SQUEEZE program was used to remove a highly disordered species, which might have been a [cp*Fe(CO)3]+ ion.
Data collection parameters
| Chemical formula | C144 H96 B3 F78 Fe4 Ga4 O8 |
| Crystal morphology | Block |
| Crystal system | hexagonal |
| Space group symbol | R-3 |
| Cell length a | 24.595(2) |
| Cell length b | 24.595(2) |
| Cell length c | 48.278(6) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 120.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0974 |
| R Factor (All) | 0.1306 |
| Weighted R Factor (Obs) | 0.2097 |
| Weighted R Factor (All) | 0.2270 |
Citation: Aldridge, Simon and Horton, Peter N. and Hursthouse, Michael B. (2006) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1180)
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