Sample Originator: Craig J. Matthewsa.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
Nottingham Trent Universitya
University of Southamptonb
C31H60F12Fe2N18O16S4
InChI=1/3C8H16N6.C2H6O.C2H2.3CHF3O3S.CH4O.3CH4.2F2.FHO3S2.FHO.2Fe.2O2.4H2O.3H2/c3*1-5(11-9)7(3)13-14-8(4)6(2)12-10;1-2-3;1-2;3*2-1(3,4)8(5,6)7;1-2;;;;2*1-2;1-4-6(3)5-2;1-2;;;2*1-2;;;;;;;/h3*9-10H2,1-4H3;3H,2H2,1H3;1-2H;3*(H,5,6,7);2H,1H3;3*1H4;;;2H;2H;;;;;4*1H2;3*1H/q3*-4;;;;;;;;;;;;;;2*+6;;;;;;;;;/b3*7-5-,8-6-;;;;;;;;;;;;;;;;;;;;;;;;/t;;;;;;;;;;;;;;6-;;;;;;;;;;;;/m..............1............/s1
| Identification Number: | 10.5258/ecrystals/987 |
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| Controlled Keywords: | supramolecular assemblies, iron compounds |
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| Date Created: | 04 November 2003 |
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| Deposited On: | 28 Mar 2012 12:53 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C31 H60 F12 Fe2 N18 O16 S4 |
| Crystal morphology | |
| Crystal system | orthorhombic |
| Space group symbol | Iba2 |
| Cell length a | 24.1190(6) |
| Cell length b | 21.7004(3) |
| Cell length c | 21.8150(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.2509 |
| R Factor (Obs) | 0.0606 |
| R Factor (All) | 0.0886 |
| Weighted R Factor (Obs) | 0.1517 |
| Weighted R Factor (All) | 0.1662 |
Citation: Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/987)
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