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
C48H59Cl6Fe4N24O35.50
InChI=1/C24H25N12.C24H24N12.2ClHO2.5ClHO.4Fe.O2.27H2O.2O/c2*25-21(17-7-1-3-13-29-17)33-35-23(27)19-11-5-9-15(31-19)16-10-6-12-20(32-16)24(28)36-34-22(26)18-8-2-4-14-30-18;2*1-3-2;5*1-2;;;;;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-14,21-24,34H,25,27-28H2;1-14,21,23-24H,25,27-28H2,(H-,26,34);2*2H;5*2H;;;;;;27*1H2;;/q-3;-4;;;;;;;;+2;3*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-4
| Identification Number: | 10.5258/ecrystals/993 |
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| Controlled Keywords: | supramolecular compounds, iron compounds |
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| Date Created: | 06 May 2004 |
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| Deposited On: | 28 Mar 2012 12:52 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C48 H59 Cl6 Fe4 N24 O35.50 |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 14.668(5) |
| Cell length b | 19.628(5) |
| Cell length c | 25.461(5) |
| Cell angle alpha | 90.000(5) |
| Cell angle beta | 93.882(5) |
| Cell angle gamma | 90.000(5) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0864 |
| R Factor (Obs) | 0.0724 |
| R Factor (All) | 0.1105 |
| Weighted R Factor (Obs) | 0.1642 |
| Weighted R Factor (All) | 0.1817 |
Citation: Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. and Davis, Lisa (2004) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/993)
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