International Tables for Crystallography (2019). Vol. H. ch. 3.5, pp. 282-287
https://doi.org/10.1107/97809553602060000950

Chapter 3.5. Data reduction to |Fhkl| values

Contents

  • 3.5. Data reduction to |Fhkl| values  (pp. 282-287) | html | pdf | chapter contents |
    A. Le Bail
    • 3.5.1. Introduction  (p. 282) | html | pdf |
    • 3.5.2. Algorithms  (pp. 282-284) | html | pdf |
      • 3.5.2.1. Unrestrained cell  (p. 282) | html | pdf |
      • 3.5.2.2. Restrained cell  (p. 282) | html | pdf |
        • 3.5.2.2.1. Pawley method  (p. 283) | html | pdf |
        • 3.5.2.2.2. Le Bail method  (pp. 283-284) | html | pdf |
    • 3.5.3. Pitfalls in the extraction of accurate |Fhkl| values using the Pawley and Le Bail methods  (pp. 284-285) | html | pdf |
      • 3.5.3.1. Consequences of (exact or accidental) overlap  (p. 284) | html | pdf |
      • 3.5.3.2. Preferred-orientation effects  (p. 284) | html | pdf |
      • 3.5.3.3. Background-estimation effects  (pp. 284-285) | html | pdf |
    • 3.5.4. Applications and by-products  (pp. 285-286) | html | pdf |
      • 3.5.4.1. Supporting indexing and space-group determination  (p. 286) | html | pdf |
      • 3.5.4.2. Structure solution  (p. 286) | html | pdf |
    • 3.5.5. Conclusion  (p. 286) | html | pdf |
    • References | html | pdf |
    • Figures
      • Fig. 3.5.1. Data reduction to |Fhkl| values for the C6F10 Pawley (1981) test case by the Le Bail method using FULLPROF  (p. 285) | html | pdf |
      • Fig. 3.5.2. The C6F10 Monte Carlo molecule positioning by the real-space ESPOIR program produces that best fit (Rp = 13.6%) of the pseudo powder pattern built from the previously extracted |Fhkl| values (Fig  (p. 285) | html | pdf |
      • Fig. 3.5.3. Projection along the b axis of the C6F10 structure model in P21/n before Rietveld refinement  (p. 286) | html | pdf |