Sample Originator: Ian R. Butlera.
Data Collection: Peter N. Hortonb, Michael B. Hursthouseb and Simon J. Colesb
Structure Determination: Peter N. Hortonb.
University College of North Walesa
University of Southamptonb
C100H94Br6Fe2Ni3O2P6
InChI=1/2C29H25P2.C17H16P.C17H15P.C4H10O.C2H6.CH4O.5CH4.6BrH.2Fe.3Ni.H2O.4H2/c2*1-5-14-24(15-6-1)30(25-16-7-2-8-17-25)28-22-13-23-29(28)31(26-18-9-3-10-19-26)27-20-11-4-12-21-27;2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-3-5-4-2;2*1-2;;;;;;;;;;;;;;;;;;;;;/h2*1-23,28,31H;1-13,18H,14H2;1-7,9-14H,8H2;3-4H2,1-2H3;1-2H3;2H,1H3;5*1H4;6*1H;;;;;;1H2;4*1H/q3*+1;;;;;;;;;;;;;;;;;;;;;;;;;/p-3
| Controlled Keywords: | ferrocene compounds |
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| Date Created: | 14 November 2005 |
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| Deposited On: | 03 Sep 2015 16:39 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
The crystal was twinned.
There was some disorder in the solvent molecules.
Data collection parameters
| Chemical formula | C100 H94 Br6 Fe2 Ni3 O2 P6 |
| Crystal morphology | Slab |
| Crystal system | monoclinic |
| Space group symbol | P2(1) |
| Cell length a | 9.371(3) |
| Cell length b | 17.525(5) |
| Cell length c | 27.620(7) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 91.900(17) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0772 |
| R Factor (Obs) | 0.1364 |
| R Factor (All) | 0.1816 |
| Weighted R Factor (Obs) | 0.3311 |
| Weighted R Factor (All) | 0.3764 |
Citation: Butler, Ian R. and Horton, Peter N. and Hursthouse, Michael B. and Coles, Simon J. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1110/)
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