O~20~Si~8~, 7(C~5~H~14~NO)

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

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 formulaC35 H98 N7 O27 Si8
Crystal morphology
Crystal systemmonoclinic
Space group symbolC2/c
Cell length a31.7262(17)
Cell length b14.3868(7)
Cell length c23.1234(13)
Cell angle alpha90.00
Cell angle beta123.332(3)
Cell angle gamma90.00
Data collection temperature120(2)

Refinement results

Solution figure of merit0.1182
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/)
Export as: oreChem EndNote BibTeX ASCII Citation


This item is embargoed, The embargo will be lifted on 01 August 2022. This is only viewable by the authors and respository staff, If you would like to show this item to a guest, share this url: http://ecrystals.chem.soton.ac.uk/1085/?key=65446fbe45cda90c9198c82ef2263009

Repository Staff Only: item control page