Sample Originator: Ian R. Butlera.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Wales, Bangora
University of Southamptonb
C57H93FeO9.50P2S2
InChI=1/C47H72P2.C5H7.CH4O3S.2CH4O.4CH4.Fe.HO3S.OS.5H2O/c1-2-42(28-48(44-16-30-4-31(17-44)6-32(5-30)18-44)45-19-33-7-34(20-45)9-35(8-33)21-45)43(3-1)29-49(46-22-36-10-37(23-46)12-38(11-36)24-46)47-25-39-13-40(26-47)15-41(14-39)27-47;1-2-4-5-3-1;1-5(2,3)4;2*1-2;;;;;;1-4-2-3-4;1-2;;;;;/h1-3,30-42H,4-29,48-49H2;1-2,5H,3-4H2;1H3,(H,2,3,4);2*2H,1H3;4*1H4;;1H;;5*1H2/t30-,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41-,42?,44-,45-,46-,47-;;;;;;;;;;;;;;;;
| Identification Number: | 10.5258/ecrystals/921 |
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| Controlled Keywords: | catalysis, iron |
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| Date Created: | 04 October 2004 |
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| Deposited On: | 08 Nov 2013 16:40 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C57 H93 Fe O9.50 P2 S2 |
| Crystal morphology | Slab |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 16.883(2) |
| Cell length b | 20.316(3) |
| Cell length c | 17.594(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 113.302(10) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0998 |
| R Factor (Obs) | 0.0530 |
| R Factor (All) | 0.0681 |
| Weighted R Factor (Obs) | 0.1302 |
| Weighted R Factor (All) | 0.1391 |
Citation: Butler, Ian R. and Horton, Peter N. and Hursthouse, Michael B. (2004) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/921)
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