Sample Originator: Mike A Becketta.
Data Collection: Peter N. Hortonb, Michael B. Hursthouseb and Simon J. Colesb
Structure Determination: Peter N. Hortonb.
University College of North Walesa
University of Southamptonb
C35H98N7O27Si8
InChI=1/4C5H14NO.H8O10Si4/c4*1-6(2,3)4-5-7;1-11-7-12(2)9-14(5,6)10-13(3,4)8-11/h4*7H,4-5H2,1-3H3;1-6,11-12H/t;;;;11-,12+
| Controlled Keywords: | silicate chemistry, glasses, coatings |
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| Date Created: | 28 February 2006 |
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| Deposited On: | 03 Sep 2015 16:43 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
The SQUEEZE program was used to remove highly disordered solvent (generally water (around 14 molecules is the asymmetric unit), but with the probability of a partial disordered choline as well).
One of the choline molecules was disordered over a symmetry site and thus has the half occupancy given.
With the relatively poor quality of data, it was thought best not to try and model disorder within the other choline molecules.
Data collection parameters
| Chemical formula | C35 H98 N7 O27 Si8 |
| Crystal morphology | |
| Crystal system | monoclinic |
| Space group symbol | C2/c |
| Cell length a | 31.7262(17) |
| Cell length b | 14.3868(7) |
| Cell length c | 23.1234(13) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 123.332(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.1182 |
| R Factor (Obs) | 0.0961 |
| R Factor (All) | 0.1126 |
| Weighted R Factor (Obs) | 0.3016 |
| Weighted R Factor (All) | 0.3165 |
Citation: Beckett, Mike A and Horton, Peter N. and Hursthouse, Michael B. and Coles, Simon J. (2006) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1085/)
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