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
|Controlled Keywords:||silicate chemistry, glasses, coatings|
|Date Created:||28 February 2006|
|Deposited On:||03 Sep 2015 16:43|
|Deposited By:||Mr Steve Lamond|
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|
|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)|
|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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