Hostname: page-component-848d4c4894-r5zm4 Total loading time: 0 Render date: 2024-06-20T05:24:37.319Z Has data issue: false hasContentIssue false
  • English
  • Français

Comparison of Calculated and Experimental Powder X-Ray Diffraction Patterns of Organic Materials

Published online by Cambridge University Press:  06 March 2019

J. S. Cantrell ,
T. A. Belter  and
D. B. Sullenger
J. S. Cantrell
Affiliation:
Chemistry Department, Miami university, Oxford, Ohio 45056
T. A. Belter
Affiliation:
Chemistry Department, Miami university, Oxford, Ohio 45056
D. B. Sullenger
Affiliation:
Monsanto Research Corporatlon-Mound, *, Miamisburg, Ohio 45342
Get access

Abstract

The Powder Data File (PDF) contains far fewer organic entries than inorganic ones despite the existence of many more organic compounds. The ready availability of many of the missing organic substances affords their potential inclusion via quality experimental patterns. Considerable expansion of the organic portion of the PDF is also available via computation from the extensive published single crystal literature. Careful comparison of calculated and experimental patterns can be quite useful in resolving problems encountered in patterns from each source and ir more fully characterizing "real-life" materials. Examples of this interplay are presented, featuring, particularly, explosive compounds, an especially sparsely populated portion of the PDF.

Type
V. X-Ray and Neutron Diffraction Applications Including Superconductors
Information
Advances in X-Ray Analysis , Volume 31: Thirty-Sixth Annual Conference on Applications of X-ray Analysis, August 3-7, 1987 , 1987 , pp. 371 - 376
Copyright
Copyright © International Centre for Diffraction Data 1987

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

1. “Powder Diffraction File, JCPDS-International Centre for Diffraction Data, 1601 Park Lane, Swarthmore, PA 19081.Google Scholar
2. Information courtesy STM International, Chemical Abstracts Service, 2540 Olentangy River Road, Columbus, Ohio 43202.Google Scholar
3. Bellard, S., “The Cambridge Structural Database: The Current System, in notes for ACA Workshop on Crystallographic Databases, HcMaster Üniversity, Hamilton, ON, Canada, p.WA 2.1 (June 22, 1986).Google Scholar
4. Brown, I. D., “The Inorganic Crystal Structure Database Contents and Data Structure,” in notes for ACA Workshop on Crystallographic Databases, McMaster University, Hamilton, OH, Canada, p.WA 4.1 and p.WA 4.9 (June 22, 1986).Google Scholar
5. Bennett, H.D., “Help Wanted,” guest editorial in Powder Diffraction, 2, 1 (1987).Google Scholar
6. MeCrone, W.C. and 0, W.Adamsj “Crystallographie Data, 101. Lead Styphnate (Normal),” Anal. Chem. , 27, 2014–5 1955.Google Scholar
7. Collins, P.H. and Plerce, M.A.-Butler, “On Relationships between Crystal Structure and Explosive Properties Shown by Styphnic Acid and Its Metal Salts,” presented at 11th Symposium on Pyrotechnics and Explosives, Philadelphia, PA (September 15-17, 1981).Google Scholar
8. A, S.M.. Pierce-Butler, “Styphnates: A Structural Investigation,” presented at 11th Symposium on Pyrotechnics and Explosives, Philadelphia, PA (September 15-17, 1981).Google Scholar
9. A 0.05° angular interval, 0.4 sec. count step-scan with a Rigaku automated horizontal, wide-angle diffractometer utilizing a 12 ICW Rigaku rotating anode x-ray generator with a Cu target.Google Scholar
10. Pierce-Butler, M.A., “Structures of 2,4,6-Trinitro-l,3-benzenediol 2/3 Hydrate and 2,4,6-Trinitro-l,3,5-benzenetriol 2/3 Hydrate, Acta Cryst., B38, 3097–3100 1982,Google Scholar
11. Smith, B.K., Hichols, M.C. and Zolinsky, M.E., “PO.D. A \Ortsah IV Program for Calculating X-Ray Powder Diffraction Patterns— Version 10”, Pennsylvania State University, University Park, PA (March, 1983). MRC-Mcund version adapted by Jendrek, E.F..Google Scholar
12. MeCronej, W.C. “Crystallographie Study of SC-101,” Project 883, Chicago, IL (1967),Google Scholar
13. Graeber, E.J. and Morosin, B., “The Crystal Structures of 2,2',4,4', 6,6'-Hexanitroa3obenzene (HMAB), Forms 1 and II,” Acta Cryst., B30, 310–317, (1974).Google Scholar
14. Frisich, D.W., Monsanto Research Corp.-Mound, Private Communication (August. 5, 1985).Google Scholar