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Crystal structure determination of the silver carboxylate dimer [Ag(O2C22H43)]2, silver behenate, using powder X-ray diffraction methods

Published online by Cambridge University Press:  05 March 2012

Thomas N. Blanton ,
Manju Rajeswaran ,
Peter W. Stephens ,
David R. Whitcomb ,
Scott T. Misture  and
James A. Kaduk
Thomas N. Blanton*
Affiliation:
Eastman Kodak Company, Research Laboratories, Rochester, New York 14650-2106
Manju Rajeswaran
Affiliation:
Eastman Kodak Company, Research Laboratories, Rochester, New York 14650-2106
Peter W. Stephens
Affiliation:
Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794-3800
David R. Whitcomb
Affiliation:
Carestream Health, 1 Imation Way, Oakdale, Minnesota 55128
Scott T. Misture
Affiliation:
Alfred University, New York State College of Ceramics, Alfred, New York 14802
James A. Kaduk
Affiliation:
INEOS Technologies, Analytical Science Research Services, Naperville Illinois 60563
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

High-resolution powder X-ray diffraction has been used to determine the crystal structure of silver behenate, [Ag(O2C(CH2)20CH3]2. Using CASTEP density functional plane wave pseudopotential techniques to obtain an optimized structural model, Rietveld refinement of the structure gives Rwp = 8.66%. The unit cell is triclinic, space group P1, with cell dimensions of a = 4.1769(2) Å, b = 4.7218(2) Å, c = 58.3385(1) Å, α = 89.440(3)°, β = 89.634(3)°, γ = 75.854(1)°. The structure is characterized by an 8-membered ring dimer of Ag atoms and carboxyl groups with a fully extended all-trans configuration of the alkyl side chains. The dimers are joined by four-membered Ag-O rings creating a polymeric network, giving rise to one-dimensional chains along the b-axis. This structure is supported by EXAFS measurements of the local structure around the silver atoms and IR measurements.

Keywords

crystal structureEXAFSpowder diffractionsilver behenatesilver carboxylateX-ray diffraction
Type
Technical Articles
Information
Powder Diffraction , Volume 26 , Issue 4 , December 2011 , pp. 313 - 320
Copyright
Copyright © Cambridge University Press 2011

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