Sample Originator: Simon G. Carlinga and Lee Martinb.
Data Collection: Peter N. Hortonc and Michael B. Hursthousec
Structure Determination: Peter N. Hortonc.
Royal Institutiona
Nottingham Trent Universityb
University of Southamptonc
C16H11AlNaO13S8
InChI=1/C10H8S8.2C2H6O4.C2H4O4.2CH2O2.2Al.2Na.H2O/c1-2-12-6-5(11-1)15-9(16-6)10-17-7-8(18-10)14-4-3-13-7;2*3-5-1-2-6-4;3-1(4)2(5)6;2*2-1-3;;;;;/h1-4H2;2*3-4H,1-2H2;3-6H;2*1H,(H,2,3);;;;;1H2/q;;;;;;+2;+4;2*+1;/p-8
| Controlled Keywords: | conducting polymers |
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| Date Created: | 21 April 2005 |
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| Deposited On: | 18 Feb 2010 11:38 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
There was disorder of the sodium and aluminium cations and one of the oxalate anions
It was not possible to locate the hydrogen atoms around the oxygen O51. For charge balancing, it would be good if this was actually H3O+.
Data collection parameters
| Chemical formula | C16 H11 Al Na O13 S8 |
| Crystal morphology | Cut Shard |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 10.1353(15) |
| Cell length b | 15.4448(13) |
| Cell length c | 15.877(2) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.491(13) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0966 |
| R Factor (All) | 0.1282 |
| Weighted R Factor (Obs) | 0.2143 |
| Weighted R Factor (All) | 0.2253 |
Citation: Carling, Simon G. and Martin, Lee and Horton, Peter N. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1053/)
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