Hostname: page-component-78c5997874-m6dg7 Total loading time: 0 Render date: 2024-11-06T12:44:47.077Z Has data issue: false hasContentIssue false

Combining CDIF and PDF information in problem solving: Crystal structure of a corrosion deposit, hexaaquairon(II) trifluoromethanesulfonate

Published online by Cambridge University Press:  10 January 2013

J. A. Kaduk
Affiliation:
BP Amoco PLC, Naperville, Illinois 60566

Abstract

The title compound was identified as the major phase in a corrosion deposit by indexing its powder pattern, and locating an isostructural vanadium(II) compound in the NIST Crystal Data Identification File. The identity of the compound was confirmed by a Rietveld refinement. Hexaaquairon(II) trifluoromethanesulfonate crystallizes in the monoclinic space group C2/m, with a=18.6415(14), b=6.9291(5), c=6.5938(5) Å, β=104.742(6)°, V=823.68(10) Å3, and Z=2. The structure consists of alternating layers of octahedral hexaaquairon(II) cations and triflate anions. The cations and anions are linked into layers parallel to the bc plane by hydrogen bonds. Each water molecule donates two protons to sulfonate oxygens, and each sulfonate oxygen acts as an acceptor of two protons. A reference powder diffraction pattern is reported.

Type
Research Article
Copyright
Copyright © Cambridge University Press 1999

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Allen, F. H., Davies, J. E., Galloy, J. E., Johnson, O., Kennard, O., Macrae, C. F., Mitchell, E. M., Mitchell, G. F., Smith, J. M., and Watson, D. G. (1991). “The development of versions 3 and 4 of the Cambridge Structural Database System,” J. Chem. Inf. Comput. Sci. 31, 187204.CrossRefGoogle Scholar
Brown, I. D., and Altermatt, D. (1985). “Bond-valence parameters obtained from a systematic analysis of the inorganic crystal structure database,” Acta Crystallogr., Sec. B; Struct. Sci. 41, 244247.CrossRefGoogle Scholar
Crystal Data Identification File (1997). National Institute of Standards and Technology, Gaithersburg, MD 20899.Google Scholar
Holt, D. G., Larkworthy, L. F., Povey, D. C., Smith, G. W., and Leigh, G. J. (1990). “Facile synthesis of complexes of vanadium(II) and the crystal and molecular structures of hexaaquavanadium(II) trifluoromethylsulphonate,” Inorg. Chim. Acta 169, 201205.CrossRefGoogle Scholar
Jeffrey, G. A. (1997). An Introduction to Hydrogen Bonding (Oxford University Press, New York).Google Scholar
Larson, A. C., and Von Dreele, R. B. (1994). “GSAS, The General Structure Analysis System,” Los Alamos National Laboratory.Google Scholar
Mighell, A. D., and Himes, V. L. (1986). “Compound identification and characterization using lattice-formula matching techniques,” Acta Crystallogr., Sect. A: Found. Crystallogr. 42, 101105.CrossRefGoogle Scholar
Molecular Simulations, Inc. (1997) Cerius 2, Version 3.5, San Diego, CA 92121.Google Scholar
Powder Diffraction File (1998). International Centre for Diffraction Data, 12 Campus Blvd., Newtown Square, PA 19073-3273.Google Scholar
Smith, D. K., Johnson, G. G., and Scheible, A. (1995). POWD12, The Pennsylvania State University.Google Scholar
Visser, J. W. (1969). “A fully automatic program for finding the unit cell from powder data,” J. Appl. Crystallogr. 2, 8995.CrossRefGoogle Scholar