Structure solution and refinement from powder or single-crystal diffraction data? Pros and cons: An example of the high-pressure Β′-polymorph of glycine

Powder Diffraction

Volumn 23, Issue 4, 2008, Pages 307-316

  Tumanov, Nickolay A ^a,b   Boldyreva, Elena V ^a,b   Ahsbahs, Hans ^c  

^a NOVOSIBIRSK STATE UNIVERSITY   (Russian Federation)

^b INSTITUTE OF SOLID STATE CHEMISTRY AND MECHANOCHEMISTRY   (Russian Federation)

^c PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

Amino acid; Grid search technique; High pressure; Polymorph; Simulated annealing; Structure solution from powder diffraction data

Indexed keywords

GRID SEARCH; HIGH PRESSURE; HIGH-PRESSURE PHASIS; HIGH-PRESSURE POLYMORPH; POWDER DIFFRACTION; SINGLE-CRYSTAL DIFFRACTION; STRUCTURAL MODELING; STRUCTURE SOLUTIONS;

AMINO ACIDS; DIFFRACTION; HIGH PRESSURE ENGINEERING; HYDROGEN BONDS; POLYMORPHISM; SIMULATED ANNEALING; SINGLE CRYSTALS; X RAY POWDER DIFFRACTION;

CRYSTAL ORIENTATION;

EID: 57249086407     PISSN: 08857156     EISSN: 19457413     Source Type: Journal    
DOI: 10.1154/1.2999248     Document Type: Article

References (44)

1. Ahsbahs, H. (1996). " Einige experimentelle Aspekte bei der Rntgenbeugung an Einkristallen bei hohem Druck.," Z. Kristallogr. 11, 30.
2. Ahsbahs, H. (2004). " New pressure cell for single-crystal X-ray investigations on diffractometers with area detectors.," Z. Kristallogr. 219, 305-308.
3. Angel, R. J., Bujak, M., Zhao, J., Gatta, G. D., and Jacobsen, S. D. (2007). " Effective hydrostatic limits of pressure media for high-pressure crystallographic studies.," J. Appl. Crystallogr. 40, 26-32.
4. Boldyreva, E. V. (2007a). " High-pressure polymorphs of molecular solids: When are they formed, and when are they not? Some examples of the role of kinetic control.," Cryst. Growth Des. 7, 1662-1668.
5. Boldyreva, E. V. (2007b). " Crystalline amino acids-A link between chemistry, materials science and biology.," in Models, Mysteries, and Magic of Molecules, edited by, J. C. A. Boeyens, and, J. F. Ogilvie, (Springer, New York), pp. 169-194.
6. Boldyreva, E. V. (2008). " High-pressure diffraction studies of molecular organic solids. A personal view.," Acta Crystallogr., Sect. A: Found. Crystallogr. 64, 218-231.
7. Boldyreva, E. V., Ahsbahs H., and Weber H.-P. (2003a). " A comparative study of pressure-induced lattice strain of α-and γ -polymorphs of glycine.," Z. Kristallogr. 218, 231-236.
8. Boldyreva, E. V., Drebushchak, V. A., Drebushchak, T. N., Paukov, I. E., Kovalevskaya, Yu. A., and Shutova, E. S. (2003b). " Polymorphism of glycine: thermodynamic aspects. 1. Relative stability of the polymorphs.," J. Therm Anal. Calorim. 73, 409-418.
9. Boldyreva, E. V., Drebushchak, V. A., Drebushchak, T. N., Paukov, I. E., Kovalevskaya, Yu. A., and Shutova, E. S. (2003c). " Polymorphism of glycine: thermodynamic aspects. 2. Polymorphic transformations.," J. Therm Anal. Calorim. 73, 419-428.
10. Boldyreva, E. V., Ivashevskaya, S. N., Sowa, H., Ahsbahs, H., and Weber, H.-P. (2004). " Effect of high pressure on the crystalline glycine: formation of a new polymorph.," Dokl. Akad. Nauk 396, 358-361.
11. Boldyreva, E. V., Ivashevskaya, S. N., Sowa, H., Ahsbahs, H., and Weber, H.-P. (2005). " Effect of hydrostatic pressure on the γ -polymorph of glycine. 1. A polymorphic transition into a new δ -form.," Z. Kristallogr. 220, 50-57.
12. Boldyreva, E. V., Ahsbahs, H., Chernyshev, V. V., Ivashevskaya, S. N., and Oganov, A. R. (2006a). " Effect of hydrostatic pressure on the crystal structure of sodium oxalate: X-ray diffraction study and ab initio simulations.," Z. Kristallogr. 221, 186-197.
13. Boldyreva, E. V., Sowa, H., Seryotkin, Yu. V., Drebushchak, T. N., Ahsbhas, H., Chernyshev, V., and Dmitriev, V. (2006b). " Pressure-induced phase transitions in crystalline L-serine studied by single-crystal and high-resolution powder X-ray diffraction.," Chem. Phys. Lett. 429, 474-478.
14. Boultif, A. and Lour, D. (2004). " Powder pattern indexing with the dichotomy method.," J. Appl. Crystallogr. 37, 724-731.
15. David, W. I. F. and Shankland, K. (2008). " Structure determination from powder diffraction data.," Acta Crystallogr., Sect. A: Found. Crystallogr. 64, 52-64.
16. David, W. I. F., Shankland, K., and Shankland, N. (1998). " Routine determination of molecular crystal structures from powder diffraction data.," Chem. Commun. (Cambridge) 1998, 931-932.
17. David, W. I. F., Shankland, K., van de Streek, J., Pidcock, E., Motherwell, W. D. S., and Cole, J. C. (2006). " DASH: A program for crystal structure determination from powder diffraction data.," J. Appl. Crystallogr. 39, 910-915.
18. Dawson, A., Allan, D. R., Belmonte, S. A., Clark, S. J., David, W. I. F., McGregor, P. A., Parsons, S., Pulham, C. R., and Sawyer, L. (2005). " Effect of high pressure on crystal structures of polymorphs of glycine.," Cryst. Growth Des. 5, 1415-1427.
19. Dollase W. A. (1986). " Correction of intensities for preferred orientation in powder diffractometry: Application of the March model.," J. Appl. Crystallogr. 19, 267-272.
20. Drebushchak, V. A., Boldyreva, E. V., Drebushchak, T. N., and Shutova, E. S. (2002a). " Synthesis and calorimetric investigation of unstable Β -glycine.," J. Cryst. Growth 241, 266-268.
21. Drebushchak, T. N., Boldyreva, E. V., and Shutova, E. S. (2002b). " Β -Glycine.," Acta Crystallogr., Sect. E: Struct. Rep. Online 58, o634-o636.
22. Forman, R. A., Piermarini, G. J., Barnett, J. D., and Block, S. (1972). " Pressure measurement made by the utilization of ruby sharp-line luminescence.," Science 176, 284-285.
23. Goryainov, S. V., Kolesnik, E. N., and Boldyreva, E. V. (2005) " "A reversible pressure-induced phase transition in Β -glycine at 0.76 GPa.," Physica B 357, 340-347.
24. Hammersley, A. P., Svensson, S. O., Hanfland, M., Fitch, A. N., and Hausermann, D. (1996). " Two-dimensional detector software: From real detector to idealised image or two-theta scan.," High Press. Res. 14, 235-248.
25. Hinrichsen, B., Dinnebier, R. E., and Jansen, M. (2006). " Powder3D: An easy to use program for data reduction and graphical presentation of large numbers of powder diffraction patterns.," Z. Kristallogr. 2006, 231-236.
26. Howard, C. J. (1982). " The approximation of asymmetric neutron powder diffraction peaks by sums of Gaussians.," J. Appl. Crystallogr. 15, 615-620.
27. Katrusiak, A. (2008). " High-pressure crystallography.," Acta Crystallogr., Sect. A: Found. Crystallogr. 64, 135-148.
28. Larson, A. C., and Von Dreele, R. B. (2000). " General Structure Analysis System (GSAS).," (Report LAUR 86-748). Los Alamos National Laboratory, Los Alamos, New Mexico.
29. Loveday, J. S., McMahon, M. I., and Nelmes, R. J. (1990). " The effect of diffraction by the diamonds of a diamond-anvil cell on single-crystal sample intensities.," J. Appl. Crystallogr. 23, 392-396.
30. Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M., and van de Streek, J. (2006). " Mercury: Visualization and analysis of crystal structures.," J. Appl. Crystallogr. 39, 453-457.
31. Moggach, S. A., Allan, D. R, Morrison, C. A., Parsons, S., and Sawyer, L. (2005). " Effect of pressure on the crystal structure of L-serine-I and the crystal structure of L-serine-II at 5.4 GPa.," Acta Crystallogr., Sect. B: Struct. Sci. 61, 58-68.
32. Moggach, S. A., Allan, D. R., Clark, S. J., Gutmann, M. J., Parsons, S., Pulham, C. R., and Sawyer, L. (2006a). " High-pressure polymorphism in L-cysteine: the crystal structures of L-cysteine-III and L-cysteine-IV.," Acta Crystallogr., Sect. B: Struct. Sci. 62, 296-309.
33. Moggach, S. A., Allan, D. R., Parsons, S., and Sawyer, L. (2006b). " Effect of pressure on the crystal structure of α -glycilglycine to 4.7 GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure.," Acta Crystallogr., Sect. B: Struct. Sci. 62, 310-320.
34. Piermarini, G. J., Block, S., and Barnett, J. D. (1973). " Hydrostatic limits in liquids and solids to 100 kbar.," J. Appl. Phys. 44, 5377-5382.
35. Piermarini, G. J., Block, S., Barnett, J. D., and Forman, R. A. (1975). " Calibration of the pressure dependence of the R1 ruby fluorescence line to 195 kbar.," J. Appl. Phys. 46, 2774-2780.
36. Sowa, H. and Ahsbahs, H. J. (2006). " High-pressure X-ray investigation of zincite ZnO single crystals using diamond anvils with an improved shape.," J. Appl. Crystallogr. 39, 169-175.
37. Spek, A. L. (2003). " Single-crystal structure validation with the program PLATON.," J. Appl. Crystallogr. 36, 7-13.
38. Thompson, P., Cox, D. E., and Hastings, J. B. (1987). " Rietveld refinement of Debye-Scherrer synchrotron X-ray data from Al2 O3.," J. Appl. Crystallogr. 20, 79-83.
39. Toby, B. H. (2001). " EXPGUI, a graphical user interface for GSAS.," J. Appl. Crystallogr. 34, 210-213.
40. Toraya, H. (1986). " Whole-powder-pattern fitting without reference to a structural model: Application to X-ray powder diffraction data.," J. Appl. Crystallogr. 19, 440-447.
41. Werner, P.-E., Eriksson, L., and Westdahl, M. (1985). " TREOR, a semi-exhaustive trial-and-error powder indexing program for all symmetries.," J. Appl. Crystallogr. 18, 367-370.
42. Wright J. (2002). Perl Angles and Bonds 〈 http://www.ccp14.ac.uk/ solution/gsas/jon-wright-restraints-script.html 〉.
43. Zlokazov, V. B. (2003). " DELPHI-based visual object-oriented programming for the analysis of experimental data in low-energy physics.," Nucl. Instrum. Methods Phys. Res. A 502, 723-724.
44. Zlokazov V. B. and Chernyshev V. V. (1992). " MRIA-a program for a full profile analysis of powder multiphase neutron-diffraction time-of-flight (direct and Fourier) spectra.," J. Appl. Crystallogr. 25, 447-451.