International Tables for Crystallography (2006). Vol. G, ch. 3.3, pp. 117-130
doi: 10.1107/97809553602060000735

Chapter 3.3. Classification and use of powder diffraction data

Contents

  • 3.3. Classification and use of powder diffraction data  (pp. 117-130) | html | pdf | chapter contents |
    • 3.3.1. Introduction  (p. 117) | html | pdf |
    • 3.3.2. Dictionary design considerations  (p. 117) | html | pdf |
    • 3.3.3. pdCIF dictionary sections  (pp. 117-118) | html | pdf |
    • 3.3.4. Experimental measurements  (pp. 118-121) | html | pdf |
      • 3.3.4.1. Characterization and preparation of the sample  (p. 118) | html | pdf |
      • 3.3.4.2. Description of the specimen used in the experiment  (p. 119) | html | pdf |
      • 3.3.4.3. Instrument calibration and description  (pp. 119-120) | html | pdf |
      • 3.3.4.4. Observations and measurement conditions  (pp. 120-121) | html | pdf |
    • 3.3.5. Analysis  (pp. 121-123) | html | pdf |
      • 3.3.5.1. Processed intensities, their positions and processing information  (pp. 121-122) | html | pdf |
      • 3.3.5.2. Simulated data  (p. 122) | html | pdf |
      • 3.3.5.3. Diffraction peak table  (p. 122) | html | pdf |
      • 3.3.5.4. Reflection assignments and intensities  (pp. 122-123) | html | pdf |
    • 3.3.6. Atomicity, chemistry and structure  (p. 123) | html | pdf |
      • 3.3.6.1. Table of phases  (p. 123) | html | pdf |
    • 3.3.7. File metadata  (pp. 123-126) | html | pdf |
      • 3.3.7.1. Use of block pointers  (pp. 124-126) | html | pdf |
    • 3.3.8. pdCIF for storing unprocessed measurements  (pp. 126-128) | html | pdf |
      • 3.3.8.1. Single pulse-counting detectors  (p. 126) | html | pdf |
      • 3.3.8.2. Detectors that do not count pulses  (p. 126) | html | pdf |
      • 3.3.8.3. Multiple detectors  (pp. 126-127) | html | pdf |
      • 3.3.8.4. Energy-dispersive X-ray detection  (p. 127) | html | pdf |
      • 3.3.8.5. Neutron time-of-flight detection  (p. 127) | html | pdf |
      • 3.3.8.6. Digitized film and image plates  (p. 127) | html | pdf |
      • 3.3.8.7. Direct background measurements  (p. 127) | html | pdf |
      • 3.3.8.8. Noting sample orientation  (pp. 127-128) | html | pdf |
      • 3.3.8.9. Use of an incident-intensity monitor  (p. 128) | html | pdf |
      • 3.3.8.10. Recording detector livetime  (p. 128) | html | pdf |
    • 3.3.9. Use of pdCIF for Rietveld refinement results  (pp. 128-129) | html | pdf |
      • 3.3.9.1. A single phase  (p. 128) | html | pdf |
      • 3.3.9.2. Multiple phases  (pp. 128-129) | html | pdf |
      • 3.3.9.3. One phase, multiple sets of measurements  (p. 129) | html | pdf |
      • 3.3.9.4. Multiple sets of measurements and phases  (p. 129) | html | pdf |
    • 3.3.10. Other pdCIF applications  (pp. 129-130) | html | pdf |
      • 3.3.10.1. Simulated intensities  (p. 129) | html | pdf |
      • 3.3.10.2. Phase identification and indexing  (pp. 129-130) | html | pdf |
    • Appendix 3.3.1. Category structure of the powder CIF dictionary  (p. 130) | html | pdf |
    • References | html | pdf |
    • Figures
      • Fig. 3.3.4.1. The axial and equatorial directions in a powder-diffraction experiment  (p. 120) | html | pdf |
    • Tables
      • Table 3.3.3.1. Category groups defined in the powder CIF dictionary  (p. 118) | html | pdf |
      • Table A3.3.1.1. Categories in the powder CIF dictionary  (p. 130) | html | pdf |