User menu

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

Bibliographic reference Tumanov, Nikolay ; Boldyreva, E.V. ; Ahsbahs, H.. Structure solution and refinement from powder or single-crystal diffraction data? Pros and cons: An example of the high-pressure Β′-polymorph of glycine. In: Powder Diffraction : an international journal of materials characterization, Vol. 23, no.4, p. 307-316 (2008)
Permanent URL http://hdl.handle.net/2078/154338
  1. Ahsbahs, Z. Kristallogr., 11, 30 (1996)
  2. Ahsbahs Hans, New pressure cell for single-crystal X-ray investigations on diffractometers with area detectors, 10.1524/zkri.219.6.305.34643
  3. Angel Ross J., Bujak Maciej, Zhao Jing, Gatta G. Diego, Jacobsen Steven D., Effective hydrostatic limits of pressure media for high-pressure crystallographic studies, 10.1107/s0021889806045523
  4. Boldyreva Elena, High-Pressure Polymorphs of Molecular Solids:  When Are They Formed, and When Are They Not? Some Examples of the Role of Kinetic Control, 10.1021/cg070098u
  5. Boldyreva, in Models, Mysteries, and Magic of Molecules, 169 (2007)
  6. Boldyreva Elena V., High-pressure diffraction studies of molecular organic solids. A personal view, 10.1107/s0108767307065786
  7. Boldyreva E. V., Ahsbahs H., Weber H.-P., A comparative study of pressure-induced lattice strain of α- and γ-polymorphs of glycine, 10.1524/zkri.218.3.231.20749
  8. Boldyreva Elena V., Ahsbahs Hans, Chernyshev Vladimir V., Ivashevskaya Svetlana N., Oganov Artem R., Effect of hydrostatic pressure on the crystal structure of sodium oxalate: X-ray diffraction study and ab initio simulations, 10.1524/zkri.2006.221.3.186
  9. Boldyreva E. V., Drebushchak V. A., Drebushchak T. N., Paukov I. E., Kovalevskaya Y. A., Shutova E. S., 10.1023/a:1025405508035
  10. Boldyreva E. V., Drebushchak V. A., Drebushchak T. N., Paukov I. E., Kovalevskaya Y. A., Shutova E. S., 10.1023/a:1025457524874
  11. Boldyreva, Dokl. Akad. Nauk, 396, 358 (2004)
  12. Boldyreva Elena V., Ivashevskaya Svetlana N., Sowa Heidrun, Ahsbahs Hans, Weber Hans-Peter, Effect of hydrostatic pressure on the γ-polymorph of glycine. 1. A polymorphic transition into a new δ-form, 10.1524/zkri.220.1.50.58886
  13. Boldyreva E.V., Sowa H., Seryotkin Yu.V., Drebushchak T.N., Ahsbahs H., Chernyshev V., Dmitriev V., Pressure-induced phase transitions in crystalline l-serine studied by single-crystal and high-resolution powder X-ray diffraction, 10.1016/j.cplett.2006.08.092
  14. Boultif Ali, Louër Daniel, Powder pattern indexing with the dichotomy method, 10.1107/s0021889804014876
  15. David W. I. F., Shankland K., Structure determination from powder diffraction data, 10.1107/s0108767307064252
  16. David William I. F., Shankland Kenneth, Shankland Kenneth, Shankland Norman, Routine determination of molecular crystal structures from powder diffraction data, 10.1039/a800855h
  17. David William I. F., Shankland Kenneth, van de Streek Jacco, Pidcock Elna, Motherwell W. D. Samuel, Cole Jason C., DASH: a program for crystal structure determination from powder diffraction data, 10.1107/s0021889806042117
  18. Dawson Alice, Allan David R., Belmonte Scott A., Clark Stewart J., David William I. F., McGregor Pamela A., Parsons Simon, Pulham Colin R., Sawyer Lindsay, Effect of High Pressure on the Crystal Structures of Polymorphs of Glycine, 10.1021/cg049716m
  19. Dollase W. A., Correction of intensities for preferred orientation in powder diffractometry: application of the March model, 10.1107/s0021889886089458
  20. Drebushchak V.A., Boldyreva E.V., Drebushchak T.N., Shutova E.S., Synthesis and calorimetric investigation of unstable β-glycine, 10.1016/s0022-0248(02)01208-3
  21. Drebushchak Tat'yana N., Boldyreva Elena V., Shutova Elena S., β-Glycine, 10.1107/s160053680200836x
  22. Forman R. A., Piermarini G. J., Barnett J. D., Block S., Pressure Measurement Made by the Utilization of Ruby Sharp-Line Luminescence, 10.1126/science.176.4032.284
  23. Goryainov S.V., Kolesnik E.N., Boldyreva E.V., A reversible pressure-induced phase transition in β-glycine at 0.76GPa, 10.1016/j.physb.2004.11.089
  24. Hammersley A. P., Svensson S. O., Hanfland M., Fitch A. N., Hausermann D., Two-dimensional detector software: From real detector to idealised image or two-theta scan, 10.1080/08957959608201408
  25. Hinrichsen B., Dinnebier R. E., Jansen M., Powder3D: An easy to use program for data reduction and graphical presentation of large numbers of powder diffraction patterns, 10.1524/zksu.2006.suppl_23.231
  26. Howard C. J., The approximation of asymmetric neutron powder diffraction peaks by sums of Gaussians, 10.1107/s0021889882012783
  27. Katrusiak Andrzej, High-pressure crystallography, 10.1107/s0108767307061181
  28. Loveday J. S., McMahon M. I., Nelmes R. J., The effect of diffraction by the diamonds of a diamond-anvil cell on single-crystal sample intensities, 10.1107/s0021889890005635
  29. Macrae Clare F., Edgington Paul R., McCabe Patrick, Pidcock Elna, Shields Greg P., Taylor Robin, Towler Matthew, van de Streek Jacco, Mercury: visualization and analysis of crystal structures, 10.1107/s002188980600731x
  30. Moggach Stephen A., Allan David R., Morrison Carole A., Parsons Simon, Sawyer Lindsay, Effect of pressure on the crystal structure ofL-serine-I and the crystal structure ofL-serine-II at 5.4 GPa, 10.1107/s0108768104031787
  31. Moggach Stephen A., Allan David R., Clark Stewart J., Gutmann Matthias J., Parsons Simon, Pulham Colin R., Sawyer Lindsay, High-pressure polymorphism inL-cysteine: the crystal structures ofL-cysteine-III andL-cysteine-IV, 10.1107/s0108768105038802
  32. Moggach Stephen A., Allan David R., Parsons Simon, Sawyer Lindsay, Effect of pressure on the crystal structure of α-glycylglycine to 4.7 GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure, 10.1107/s0108768105042072
  33. Piermarini G. J., Block S., Barnett J.D., Hydrostatic limits in liquids and solids to 100 kbar, 10.1063/1.1662159
  34. Piermarini G. J., Block S., Barnett J. D., Forman R. A., Calibration of the pressure dependence of theR1ruby fluorescence line to 195 kbar, 10.1063/1.321957
  35. Sowa Heidrun, Ahsbahs Hans, High-pressure X-ray investigation of zincite ZnO single crystals using diamond anvils with an improved shape, 10.1107/s0021889805042457
  36. Spek A. L., Single-crystal structure validation with the programPLATON, 10.1107/s0021889802022112
  37. Thompson P., Cox D. E., Hastings J. B., Rietveld refinement of Debye–Scherrer synchrotron X-ray data from Al2O3, 10.1107/s0021889887087090
  38. Toby Brian H., EXPGUI, a graphical user interface forGSAS, 10.1107/s0021889801002242
  39. Toraya H., Whole-powder-pattern fitting without reference to a structural model: application to X-ray powder diffraction data, 10.1107/s0021889886088982
  40. Werner P. E., Eriksson L., Westdahl M., TREOR, a semi-exhaustive trial-and-error powder indexing program for all symmetries, 10.1107/s0021889885010512
  41. Zlokazov V.B., DELPHI-based visual object-oriented programming for the analysis of experimental data in low-energy physics, 10.1016/s0168-9002(03)00556-4
  42. Zlokazov V. B., Chernyshev V. V., MRIA- a program for a full profile analysis of powder multiphase neutron-diffraction time-of-flight (direct and Fourier) spectra, 10.1107/s0021889891013122