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04SRC833 - C57H93FeO9.50P2S2

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
Controlled Keywords:catalysis, iron
Date Created:04 October 2004
Deposited On:08 Nov 2013 16:40
Deposited By:Mr Steve Lamond

Data collection parameters

Chemical formulaC57 H93 Fe O9.50 P2 S2
Crystal morphologySlab
Crystal systemmonoclinic
Space group symbolP2(1)/n
Cell length a16.883(2)
Cell length b20.316(3)
Cell length c17.594(3)
Cell angle alpha90.00
Cell angle beta113.302(10)
Cell angle gamma90.00
Data collection temperature120(2)

Refinement results

Solution figure of merit0.0998
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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