International Tables for Crystallography
Volume C: Mathematical, physical and chemical tables

First online edition (2006)   ISBN: 978-1-4020-1900-5   doi: 10.1107/97809553602060000103  

Edited by E. Prince

Contents

• Preface to the third edition  (p. xxxi) | html | pdf |
  E. Prince

• Crystal geometry and symmetry
  • 1.1. Summary of general formulae  (pp. 2-5) | html | pdf | chapter contents |
    E. Koch
    • 1.1.1. General relations between direct and reciprocal lattices  (pp. 2-3) | html | pdf |
    • 1.1.2. Lattice vectors, point rows, and net planes  (pp. 3-4) | html | pdf |
    • 1.1.3. Angles in direct and reciprocal space  (pp. 4-5) | html | pdf |
    • 1.1.4. The Miller formulae  (p. 5) | html | pdf |
    • References | html | pdf |
  • 1.2. Application to the crystal systems  (pp. 6-9) | html | pdf | chapter contents |
    E. Koch
    • 1.2.1. Triclinic crystal system  (p. 6) | html | pdf |
    • 1.2.2. Monoclinic crystal system  (p. 6) | html | pdf |
    • 1.2.3. Orthorhombic crystal system  (pp. 6-7) | html | pdf |
    • 1.2.4. Tetragonal crystal system  (p. 7) | html | pdf |
    • 1.2.5. Trigonal and hexagonal crystal system  (pp. 7-9) | html | pdf |
    • 1.2.6. Cubic crystal system  (p. 9) | html | pdf |
    • References | html | pdf |
  • 1.3. Twinning  (pp. 10-14) | html | pdf | chapter contents |
    E. Koch
    • 1.3.1. General remarks  (p. 10) | html | pdf |
    • 1.3.2. Twin lattices  (pp. 10-12) | html | pdf |
    • 1.3.3. Implication of twinning in reciprocal space  (p. 12) | html | pdf |
    • 1.3.4. Twinning by merohedry  (pp. 12-14) | html | pdf |
    • 1.3.5. Calculation of the twin element  (p. 14) | html | pdf |
    • References | html | pdf |
  • 1.4. Arithmetic crystal classes and symmorphic space groups  (pp. 15-22) | html | pdf | chapter contents |
    A. J. C. Wilson
    • 1.4.1. Arithmetic crystal classes  (pp. 15-19) | html | pdf |
    • 1.4.2. Classification of space groups  (pp. 20-21) | html | pdf |
    • 1.4.3. Effect of dispersion on diffraction symmetry  (p. 21) | html | pdf |
    • References | html | pdf |

• Diffraction geometry and its practical realization
  • 2.1. Classification of experimental techniques  (pp. 24-25) | html | pdf | chapter contents |
    J. R. Helliwell
    • References | html | pdf |
  • 2.2. Single-crystal X-ray techniques  (pp. 26-41) | html | pdf | chapter contents |
    J. R. Helliwell
    • 2.2.1. Laue geometry  (pp. 26-29) | html | pdf |
    • 2.2.2. Monochromatic methods  (pp. 29-30) | html | pdf |
    • 2.2.3. Rotation/oscillation geometry  (pp. 31-34) | html | pdf |
    • 2.2.4. Weissenberg geometry  (pp. 34-35) | html | pdf |
    • 2.2.5. Precession geometry  (pp. 35-36) | html | pdf |
    • 2.2.6. Diffractometry  (pp. 36-37) | html | pdf |
    • 2.2.7. Practical realization of diffraction geometry: sources, optics, and detectors  (pp. 37-41) | html | pdf |
    • References | html | pdf |
  • 2.3. Powder and related techniques: X-ray techniques  (pp. 42-79) | html | pdf | chapter contents |
    W. Parrish and J. I. Langford
    • 2.3.1. Focusing diffractometer geometries  (pp. 43-54) | html | pdf |
    • 2.3.2. Parallel-beam geometries, synchrotron radiation  (pp. 54-60) | html | pdf |
    • 2.3.3. Specimen factors, angle, intensity, and profile-shape measurement  (pp. 60-69) | html | pdf |
    • 2.3.4. Powder cameras  (pp. 70-71) | html | pdf |
    • 2.3.5. Generation, modifications, and measurement of X-ray spectra  (pp. 71-79) | html | pdf |
    • References | html | pdf |
  • 2.4. Powder and related techniques: electron and neutron techniques  (pp. 80-83) | html | pdf | chapter contents |
    J. M. Cowley and A. W. Hewat
    • 2.4.1. Electron techniques  (pp. 80-82) | html | pdf |
      J. M. Cowley
    • 2.4.2. Neutron techniques  (pp. 82-83) | html | pdf |
      A. W. Hewat
    • References | html | pdf |
  • 2.5. Energy-dispersive techniques  (pp. 84-88) | html | pdf | chapter contents |
    B. Buras, W. I. F. David, L. Gerward, J. D. Jorgensen and B. T. M. Willis
    • 2.5.1. Techniques for X-rays  (pp. 84-87) | html | pdf |
      B. Buras and L. Gerward
    • 2.5.2. White-beam and time-of-flight neutron diffraction  (pp. 87-88) | html | pdf |
      J. D. Jorgensen, W. I. F. David and B. T. M. Willis
    • References | html | pdf |
  • 2.6. Small-angle techniques  (pp. 89-112) | html | pdf | chapter contents |
    O. Glatter and R. May
    • 2.6.1. X-ray techniques  (pp. 89-104) | html | pdf |
      O. Glatter
    • 2.6.2. Neutron techniques  (pp. 105-112) | html | pdf |
      R. May
    • References | html | pdf |
  • 2.7. Topography  (pp. 113-123) | html | pdf | chapter contents |
    A. R. Lang
    • 2.7.1. Principles  (pp. 113-114) | html | pdf |
    • 2.7.2. Single-crystal techniques  (pp. 114-117) | html | pdf |
    • 2.7.3. Double-crystal topography  (pp. 117-119) | html | pdf |
    • 2.7.4. Developments with synchrotron radiation  (pp. 119-121) | html | pdf |
    • 2.7.5. Some special techniques  (pp. 121-123) | html | pdf |
    • References | html | pdf |
  • 2.8. Neutron diffraction topography  (pp. 124-125) | html | pdf | chapter contents |
    M. Schlenker and J. Baruchel
    • 2.8.1. Introduction  (p. 124) | html | pdf |
    • 2.8.2. Implementation  (p. 124) | html | pdf |
    • 2.8.3. Application to investigations of heavy crystals  (p. 124) | html | pdf |
    • 2.8.4. Investigation of magnetic domains and magnetic phase transitions  (pp. 124-125) | html | pdf |
    • References | html | pdf |
  • 2.9. Neutron reflectometry  (pp. 126-146) | html | pdf | chapter contents |
    G. S. Smith and C. F. Majkrzak
    • 2.9.1. Introduction  (p. 126) | html | pdf |
    • 2.9.2. Theory of elastic specular neutron reflection  (pp. 126-127) | html | pdf |
    • 2.9.3. Polarized neutron reflectivity  (p. 127) | html | pdf |
    • 2.9.4. Surface roughness  (p. 128) | html | pdf |
    • 2.9.5. Experimental methodology  (pp. 128-129) | html | pdf |
    • 2.9.6. Resolution in real space  (p. 129) | html | pdf |
    • 2.9.7. Applications of neutron reflectometry  (pp. 129-130) | html | pdf |
    • References | html | pdf |

• Preparation and examination of specimens
  • 3.1. Preparation, selection, and investigation of specimens  (pp. 148-155) | html | pdf | chapter contents |
    P. F. Lindley
    • 3.1.1. Crystallization  (pp. 148-151) | html | pdf |
    • 3.1.2. Selection of single crystals  (pp. 151-155) | html | pdf |
    • References | html | pdf |
  • 3.2. Determination of the density of solids  (pp. 156-159) | html | pdf | chapter contents |
    F. M. Richards and P. F. Lindley
    • 3.2.1. Introduction  (p. 156) | html | pdf |
      P. F. Lindley
    • 3.2.2. Description and discussion of techniques  (pp. 156-159) | html | pdf |
      F. M. Richards
    • 3.2.3. Biological macromolecules  (p. 159) | html | pdf |
      P. F. Lindley
    • References | html | pdf |
  • 3.3. Measurement of refractive index  (pp. 160-161) | html | pdf | chapter contents |
    E. S. Larsen Jr, R. Meyrowitz and A. J. C. Wilson
    • 3.3.1. Introduction  (p. 160) | html | pdf |
    • 3.3.2. Media for general use  (p. 160) | html | pdf |
    • 3.3.3. High-index media  (pp. 160-161) | html | pdf |
    • 3.3.4. Media for organic substances  (p. 161) | html | pdf |
    • References | html | pdf |
  • 3.4. Mounting and setting of specimens for X-ray crystallographic studies  (pp. 162-170) | html | pdf | chapter contents |
    P. F. Lindley
    • 3.4.1. Mounting of specimens  (pp. 162-167) | html | pdf |
    • 3.4.2. Setting of single crystals by X-rays  (pp. 167-170) | html | pdf |
    • References | html | pdf |
  • 3.5. Preparation of specimens for electron diffraction and electron microscopy  (pp. 171-176) | html | pdf | chapter contents |
    N. J. Tighe, J. R. Fryer and H. M. Flower
    • 3.5.1. Ceramics and rock minerals  (pp. 171-173) | html | pdf |
    • 3.5.2. Metals  (pp. 173-176) | html | pdf |
    • 3.5.3. Polymers and organic specimens  (p. 176) | html | pdf |
    • References | html | pdf |
  • 3.6. Specimens for neutron diffraction  (pp. 177-184) | html | pdf | chapter contents |
    B. T. M. Willis

• Production and properties of radiations
  • 4.1. Radiations used in crystallography  (pp. 186-190) | html | pdf | chapter contents |
    V. Valvoda
    • 4.1.1. Introduction  (p. 186) | html | pdf |
    • 4.1.2. Electromagnetic waves and particles  (pp. 186-187) | html | pdf |
    • 4.1.3. Most frequently used radiations  (pp. 187-188) | html | pdf |
    • 4.1.4. Special applications of X-rays, electrons, and neutrons  (p. 189) | html | pdf |
    • 4.1.5. Other radiations  (pp. 189-190) | html | pdf |
    • References | html | pdf |
  • 4.2. X-rays  (pp. 191-258) | html | pdf | chapter contents |
    U. W. Arndt, D. C. Creagh, R. D. Deslattes, J. H. Hubbell, P. Indelicato, E. G. Kessler Jr and E. Lindroth
    • 4.2.1. Generation of X-rays  (pp. 191-200) | html | pdf |
      U. W. Arndt
    • 4.2.2. X-ray wavelengths  (pp. 200-212) | html | pdf |
      R. D. Deslattes, E. G. Kessler Jr, P. Indelicato and E. Lindroth
    • 4.2.3. X-ray absorption spectra  (pp. 213-220) | html | pdf |
      D. C. Creagh
    • 4.2.4. X-ray absorption (or attenuation) coefficients  (pp. 220-229) | html | pdf |
      D. C. Creagh and J. H. Hubbell
    • 4.2.5. Filters and monochromators  (pp. 229-241) | html | pdf |
      D. C. Creagh
    • 4.2.6. X-ray dispersion corrections  (pp. 241-258) | html | pdf |
      D. C. Creagh
    • References | html | pdf |
  • 4.3. Electron diffraction  (pp. 259-429) | html | pdf | chapter contents |
    C. Colliex, J. M. Cowley, S. L. Dudarev, M. Fink, J. Gjønnes, R. Hilderbrandt, A. Howie, D. F. Lynch, L. M. Peng, G. Ren, A. W. Ross, V. H. Smith Jr, J. C. H. Spence, J. W. Steeds, J. Wang, M. J. Whelan and B. B. Zvyagin
    • 4.3.1. Scattering factors for the diffraction of electrons by crystalline solids  (pp. 259-262) | html | pdf |
      J. M. Cowley
    • 4.3.2. Parameterizations of electron atomic scattering factors  (p. 262) | html | pdf |
      J. M. Cowley, L. M. Peng, G. Ren, S. L. Dudarev and M. J. Whelan
    • 4.3.3. Complex scattering factors for the diffraction of electrons by gases  (pp. 262-391) | html | pdf |
      A. W. Ross, M. Fink, R. Hilderbrandt, J. Wang and V. H. Smith Jr
    • 4.3.4. Electron energy-loss spectroscopy on solids  (pp. 391-412) | html | pdf |
      C. Colliex
    • 4.3.5. Oriented texture patterns  (pp. 412-414) | html | pdf |
      B. B. Zvyagin
    • 4.3.6. Computation of dynamical wave amplitudes  (pp. 414-416) | html | pdf |
    • 4.3.7. Measurement of structure factors and determination of crystal thickness by electron diffraction  (pp. 416-419) | html | pdf |
      J. Gjønnes and J. W. Steeds
    • 4.3.8. Crystal structure determination by high-resolution electron microscopy  (pp. 419-429) | html | pdf |
      J. C. H. Spence and J. M. Cowley
    • References | html | pdf |
  • 4.4. Neutron techniques  (pp. 430-487) | html | pdf | chapter contents |
    I. S. Anderson, P. J. Brown, J. M. Carpenter, G. Lander, R. Pynn, J. M. Rowe, O. Schärpf, V. F. Sears and B. T. M. Willis
    • 4.4.1. Production of neutrons  (pp. 430-431) | html | pdf |
      J. M. Carpenter and G. Lander
    • 4.4.2. Beam-definition devices  (pp. 431-443) | html | pdf |
      I. S. Anderson and O. Schärpf
    • 4.4.3. Resolution functions  (pp. 443-444) | html | pdf |
      R. Pynn and J. M. Rowe
    • 4.4.4. Scattering lengths for neutrons  (pp. 444-454) | html | pdf |
      V. F. Sears
    • 4.4.5. Magnetic form factors  (pp. 454-461) | html | pdf |
      P. J. Brown
    • 4.4.6. Absorption coefficients for neutrons  (p. 461) | html | pdf |
      B. T. M. Willis
    • References | html | pdf |

• Determination of lattice parameters
  • 5.1. Introduction  (p. 490) | html | pdf | chapter contents |
    A. J. C. Wilson
  • 5.2. X-ray diffraction methods: polycrystalline  (pp. 491-504) | html | pdf | chapter contents |
    W. Parrish, A. J. C. Wilson and J. I. Langford
    • 5.2.1. Introduction  (pp. 491-492) | html | pdf |
    • 5.2.2. Wavelength and related problems  (pp. 492-493) | html | pdf |
    • 5.2.3. Geometrical and physical aberrations  (pp. 493-494) | html | pdf |
    • 5.2.4. Angle-dispersive diffractometer methods: conventional sources  (p. 495) | html | pdf |
    • 5.2.5. Angle-dispersive diffractometer methods: synchrotron sources  (pp. 495-496) | html | pdf |
    • 5.2.6. Whole-pattern methods  (p. 496) | html | pdf |
    • 5.2.7. Energy-dispersive techniques  (pp. 496-497) | html | pdf |
    • 5.2.8. Camera methods  (pp. 497-498) | html | pdf |
    • 5.2.9. Testing for remanent systematic error   (p. 498) | html | pdf |
    • 5.2.10. Powder-diffraction standards  (pp. 498-499) | html | pdf |
    • 5.2.11. Intensity standards  (p. 500) | html | pdf |
    • 5.2.12. Instrumental line-profile-shape standards  (p. 501) | html | pdf |
    • 5.2.13. Factors determining accuracy  (pp. 501-504) | html | pdf |
    • References | html | pdf |
  • 5.3. X-ray diffraction methods: single crystal  (pp. 505-536) | html | pdf | chapter contents |
    E. Gałdecka
    • 5.3.1. Introduction  (pp. 505-508) | html | pdf |
    • 5.3.2. Photographic methods  (pp. 508-516) | html | pdf |
    • 5.3.3. Methods with counter recording  (pp. 516-534) | html | pdf |
    • 5.3.4. Final remarks  (pp. 534-536) | html | pdf |
    • References | html | pdf |
  • 5.4. Electron-diffraction methods  (pp. 537-540) | html | pdf | chapter contents |
    A. W. S. Johnson and A. Olsen
    • 5.4.1. Determination of cell parameters from single-crystal patterns  (pp. 537-538) | html | pdf |
      A. W. S. Johnson
    • 5.4.2. Kikuchi and HOLZ techniques  (pp. 538-540) | html | pdf |
      A. Olsen
    • References | html | pdf |
  • 5.5. Neutron methods  (pp. 541-551) | html | pdf | chapter contents |
    B. T. M. Willis

• Interpretation of diffracted intensities
  • 6.1. Intensity of diffracted intensities  (pp. 554-595) | html | pdf | chapter contents |
    P. J. Brown, A. G. Fox, E. N. Maslen, M. A. O'Keefe and B. T. M. Willis
    • 6.1.1. X-ray scattering  (pp. 554-590) | html | pdf |
      E. N. Maslen, A. G. Fox and M. A. O'Keefe
    • 6.1.2. Magnetic scattering of neutrons  (pp. 590-593) | html | pdf |
      P. J. Brown
    • 6.1.3. Nuclear scattering of neutrons  (pp. 593-595) | html | pdf |
      B. T. M. Willis
    • References | html | pdf |
  • 6.2. Trigonometric intensity factors  (pp. 596-598) | html | pdf | chapter contents |
    H. Lipson, J. I. Langford and H.-C. Hu
    • 6.2.1. Expressions for intensity of diffraction  (p. 596) | html | pdf |
    • 6.2.2. The polarization factor  (p. 596) | html | pdf |
    • 6.2.3. The angular-velocity factor  (p. 596) | html | pdf |
    • 6.2.4. The Lorentz factor  (p. 596) | html | pdf |
    • 6.2.5. Special factors in the powder method  (pp. 596-598) | html | pdf |
    • 6.2.6. Some remarks about the integrated reflection power ratio formulae for single-crystal slabs  (p. 598) | html | pdf |
    • 6.2.7. Other factors  (p. 598) | html | pdf |
    • References | html | pdf |
  • 6.3. X-ray absorption  (pp. 599-608) | html | pdf | chapter contents |
    E. N. Maslen
    • 6.3.1. Linear absorption coefficient  (pp. 599-600) | html | pdf |
    • 6.3.2. Dispersion  (p. 600) | html | pdf |
    • 6.3.3. Absorption corrections  (pp. 600-608) | html | pdf |
    • References | html | pdf |
  • 6.4. The flow of radiation in a real crystal  (pp. 609-616) | html | pdf | chapter contents |
    T. M. Sabine
    • 6.4.1. Introduction  (p. 609) | html | pdf |
    • 6.4.2. The model of a real crystal  (p. 609) | html | pdf |
    • 6.4.3. Primary and secondary extinction  (pp. 609-610) | html | pdf |
    • 6.4.4. Radiation flow  (p. 610) | html | pdf |
    • 6.4.5. Primary extinction  (p. 610) | html | pdf |
    • 6.4.6. The finite crystal  (p. 610) | html | pdf |
    • 6.4.7. Angular variation of E  (p. 610) | html | pdf |
    • 6.4.8. The value of x  (pp. 610-611) | html | pdf |
    • 6.4.9. Secondary extinction  (p. 611) | html | pdf |
    • 6.4.10. The extinction factor  (p. 611) | html | pdf |
    • 6.4.11. Polarization  (pp. 611-612) | html | pdf |
    • 6.4.12. Anisotropy  (p. 612) | html | pdf |
    • 6.4.13. Asymptotic behaviour of the integrated intensity  (p. 612) | html | pdf |
    • 6.4.14. Relationship with the dynamical theory  (p. 612) | html | pdf |
    • 6.4.15. Definitions  (p. 612) | html | pdf |
    • References | html | pdf |

• Measurement of intensities
  • 7.1. Detectors for X-rays  (pp. 618-638) | html | pdf | chapter contents |
    Y. Amemiya, U. W. Arndt, B. Buras, J. Chikawa, L. Gerward, J. I. Langford, W. Parrish and P. M. de Wolff
    • 7.1.1. Photographic film  (p. 618) | html | pdf |
      P. M. de Wolff
    • 7.1.2. Geiger counters  (pp. 618-619) | html | pdf |
      W. Parrish and J. I. Langford
    • 7.1.3. Proportional counters  (p. 619) | html | pdf |
      W. Parrish and J. I. Langford
    • 7.1.4. Scintillation and solid-state detectors  (pp. 619-622) | html | pdf |
      W. Parrish and J. I. Langford
    • 7.1.5. Energy-dispersive detectors  (pp. 622-623) | html | pdf |
      B. Buras and L. Gerward
    • 7.1.6. Position-sensitive detectors  (pp. 623-633) | html | pdf |
      U. W. Arndt
    • 7.1.7. X-ray-sensitive TV cameras  (pp. 633-635) | html | pdf |
      J. Chikawa
    • 7.1.8. Storage phosphors  (pp. 635-638) | html | pdf |
      Y. Amemiya and J. Chikawa
    • References | html | pdf |
  • 7.2. Detectors for electrons  (pp. 639-643) | html | pdf | chapter contents |
    J. N. Chapman
    • 7.2.1. Introduction  (p. 639) | html | pdf |
    • 7.2.2. Characterization of detectors  (pp. 639-640) | html | pdf |
    • 7.2.3. Parallel detectors  (pp. 640-642) | html | pdf |
    • 7.2.4. Serial detectors  (pp. 642-643) | html | pdf |
    • 7.2.5. Conclusions  (p. 643) | html | pdf |
    • References | html | pdf |
  • 7.3. Thermal neutron detection  (pp. 644-652) | html | pdf | chapter contents |
    P. Convert and P. Chieux
    • 7.3.1. Introduction  (p. 644) | html | pdf |
    • 7.3.2. Neutron capture  (p. 644) | html | pdf |
    • 7.3.3. Neutron detection processes  (pp. 644-648) | html | pdf |
    • 7.3.4. Electronic aspects of neutron detection  (pp. 648-649) | html | pdf |
    • 7.3.5. Typical detection systems  (pp. 649-650) | html | pdf |
    • 7.3.6. Characteristics of detection systems  (p. 651) | html | pdf |
    • 7.3.7. Corrections to the intensity measurements depending on the detection system  (p. 652) | html | pdf |
    • References | html | pdf |
  • 7.4. Correction of systematic errors  (pp. 653-665) | html | pdf | chapter contents |
    N. G. Alexandropoulos, M. J. Cooper, P. Suortti and B. T. M. Willis
    • 7.4.1. Absorption  (p. 653) | html | pdf |
    • 7.4.2. Thermal diffuse scattering  (pp. 653-657) | html | pdf |
      B. T. M. Willis
    • 7.4.3. Compton scattering  (pp. 657-661) | html | pdf |
      N. G. Alexandropoulos and M. J. Cooper
    • 7.4.4. White radiation and other sources of background  (pp. 661-665) | html | pdf |
      P. Suortti
    • References | html | pdf |
  • 7.5. Statistical fluctuations  (pp. 666-676) | html | pdf | chapter contents |
    A. J. C. Wilson
    • 7.5.1. Distributions of intensities of diffraction  (p. 666) | html | pdf |
    • 7.5.2. Counting modes  (p. 666) | html | pdf |
    • 7.5.3. Fixed-time counting  (pp. 666-667) | html | pdf |
    • 7.5.4. Fixed-count timing  (p. 667) | html | pdf |
    • 7.5.5. Complicating phenomena  (p. 667) | html | pdf |
    • 7.5.6. Treatment of measured-as-negative (and other weak) intensities  (p. 667) | html | pdf |
    • 7.5.7. Optimization of counting times  (pp. 667-668) | html | pdf |
    • References | html | pdf |

• Refinement of structural parameters
  • 8.1. Least squares  (pp. 678-688) | html | pdf | chapter contents |
    E. Prince and P. T. Boggs
    • 8.1.1. Definitions  (pp. 678-680) | html | pdf |
    • 8.1.2. Principles of least squares  (pp. 680-681) | html | pdf |
    • 8.1.3. Implementation of linear least squares  (pp. 681-682) | html | pdf |
    • 8.1.4. Methods for nonlinear least squares  (pp. 682-685) | html | pdf |
    • 8.1.5. Numerical methods for large-scale problems  (pp. 685-687) | html | pdf |
    • 8.1.6. Orthogonal distance regression  (pp. 687-688) | html | pdf |
    • 8.1.7. Software for least-squares calculations  (p. 688) | html | pdf |
    • References | html | pdf |
  • 8.2. Other refinement methods  (pp. 689-692) | html | pdf | chapter contents |
    E. Prince and D. M. Collins
    • 8.2.1. Maximum-likelihood methods  (p. 689) | html | pdf |
    • 8.2.2. Robust/resistant methods  (pp. 689-691) | html | pdf |
    • 8.2.3. Entropy maximization  (pp. 691-692) | html | pdf |
    • References | html | pdf |
  • 8.3. Constraints and restraints in refinement  (pp. 694-701) | html | pdf | chapter contents |
    E. Prince, L. W. Finger and J. H. Konnert
    • 8.3.1. Constrained models  (pp. 693-698) | html | pdf |
    • 8.3.2. Stereochemically restrained least-squares refinement  (pp. 698-701) | html | pdf |
    • References | html | pdf |
  • 8.4. Statistical significance tests  (pp. 702-706) | html | pdf | chapter contents |
    E. Prince and C. H. Spiegelman
    • 8.4.1. The χ² distribution  (pp. 702-703) | html | pdf |
    • 8.4.2. The F distribution  (pp. 703-704) | html | pdf |
    • 8.4.3. Comparison of different models  (pp. 704-705) | html | pdf |
    • 8.4.4. Influence of individual data points  (pp. 705-706) | html | pdf |
    • References | html | pdf |
  • 8.5. Detection and treatment of systematic error  (pp. 707-709) | html | pdf | chapter contents |
    E. Prince and C. H. Spiegelman
    • 8.5.1. Accuracy  (p. 707) | html | pdf |
    • 8.5.2. Lack of fit  (pp. 707-708) | html | pdf |
    • 8.5.3. Influential data points  (p. 708) | html | pdf |
    • 8.5.4. Plausibility of results  (p. 709) | html | pdf |
    • References | html | pdf |
  • 8.6. The Rietveld method  (pp. 710-712) | html | pdf | chapter contents |
    A. Albinati and B. T. M. Willis
    • 8.6.1. Basic theory  (pp. 710-711) | html | pdf |
    • 8.6.2. Problems with the Rietveld method  (pp. 711-712) | html | pdf |
    • References | html | pdf |
  • 8.7. Analysis of charge and spin densities  (pp. 713-734) | html | pdf | chapter contents |
    P. Coppens, Z. Su and P. J. Becker
    • 8.7.1. Outline of this chapter  (p. 713) | html | pdf |
    • 8.7.2. Electron densities and the n-particle wavefunction  (p. 713) | html | pdf |
    • 8.7.3. Charge densities  (pp. 714-725) | html | pdf |
    • 8.7.4. Spin densities  (pp. 725-734) | html | pdf |
    • References | html | pdf |
  • 8.8. Accurate structure-factor determination with electron diffraction  (pp. 735-743) | html | pdf | chapter contents |
    J. Gjønnes
    • References | html | pdf |

• Basic structural features
  • 9.1. Sphere packings and packings of ellipsoids  (pp. 746-751) | html | pdf | chapter contents |
    E. Koch and W. Fischer
    • 9.1.1. Sphere packings and packings of circles  (pp. 746-751) | html | pdf |
    • 9.1.2. Packings of ellipses and ellipsoids  (p. 751) | html | pdf |
    • References | html | pdf |
  • 9.2. Layer stacking  (pp. 752-773) | html | pdf | chapter contents |
    S. Ďurovič, P. Krishna and D. Pandey
    • 9.2.1. Layer stacking in close-packed structures  (pp. 752-760) | html | pdf |
      D. Pandey and P. Krishna
    • 9.2.2. Layer stacking in general polytypic structures  (pp. 760-773) | html | pdf |
      S. Ďurovič
    • References | html | pdf |
  • 9.3. Typical interatomic distances: metals and alloys  (pp. 774-777) | html | pdf | chapter contents |
    J. L. C. Daams, J. R. Rodgers and P. Villars
    • 9.3.1. Glossary  (p. 777) | html | pdf |
    • References | html | pdf |
  • 9.4. Typical interatomic distances: inorganic compounds  (pp. 778-789) | html | pdf | chapter contents |
    G. Bergerhoff and K. Brandenburg
    • 9.4.1. Introduction  (p. 778) | html | pdf |
    • 9.4.2. The retrieval system  (p. 778) | html | pdf |
    • 9.4.3. Interpretation of frequency distributions   (p. 778) | html | pdf |
    • References | html | pdf |
  • 9.5. Typical interatomic distances: organic compounds  (pp. 790-811) | html | pdf | chapter contents |
    F. H. Allen, D. G. Watson, L. Brammer, A. G. Orpen and R. Taylor
    • 9.5.1. Introduction  (p. 790) | html | pdf |
    • 9.5.2. Methodology  (pp. 790-791) | html | pdf |
    • 9.5.3. Content and arrangement of the table  (pp. 791-794) | html | pdf |
    • 9.5.4. Discussion  (p. 794) | html | pdf |
    • Appendix 9.5.1. Notes to Table 9.5.1.1  (p. 794) | html | pdf |
    • Appendix 9.5.2. Short-form references to individual CSD entries cited by reference code in Table 9.5.1.1  (pp. 794-795) | html | pdf |
    • References | html | pdf |
  • 9.6. Typical interatomic distances: organometallic compounds and coordination complexes of the d- and f-block metals  (pp. 812-896) | html | pdf | chapter contents |
    A. G. Orpen, L. Brammer, F. H. Allen, D. G. Watson and R. Taylor
    • 9.6.1. Introduction  (p. 812) | html | pdf |
    • 9.6.2. Methodology  (pp. 812-814) | html | pdf |
    • 9.6.3. Content and arrangement of table of interatomic distances  (pp. 814-818) | html | pdf |
    • 9.6.4. Discussion  (pp. 818-884) | html | pdf |
    • Appendix 9.6.1. Notes and references to Tables 9.6.3.2 and 9.6.3.3  (pp. 884-886) | html | pdf |
    • Appendix 9.6.2. Short-form references to individual CSD entries cited in Table 9.6.3.3  (pp. 886-896) | html | pdf |
    • References | html | pdf |
  • 9.7. The space-group distribution of molecular organic structures  (pp. 897-906) | html | pdf | chapter contents |
    A. J. C. Wilson, V. L. Karen and A. Mighell
    • 9.7.1. A priori classifications of space groups  (pp. 897-900) | html | pdf |
    • 9.7.2. Special positions of given symmetry  (pp. 900-902) | html | pdf |
    • 9.7.3. Empirical space-group frequencies  (p. 902) | html | pdf |
    • 9.7.4. Use of molecular symmetry  (pp. 902-904) | html | pdf |
    • 9.7.5. Structural classes  (p. 904) | html | pdf |
    • 9.7.6. A statistical model  (p. 904) | html | pdf |
    • 9.7.7. Molecular packing  (pp. 904-906) | html | pdf |
    • 9.7.8. A priori predictions of molecular crystal structures  (p. 906) | html | pdf |
    • References | html | pdf |
  • 9.8. Incommensurate and commensurate modulated structures  (pp. 907-955) | html | pdf | chapter contents |
    T. Janssen, A. Janner, A. Looijenga-Vos and P. M. de Wolff
    • 9.8.1. Introduction  (pp. 907-913) | html | pdf |
    • 9.8.2. Outline for a superspace-group determination  (pp. 913-915) | html | pdf |
    • 9.8.3. Introduction to the tables  (pp. 915-937) | html | pdf |
    • 9.8.4. Theoretical foundation  (pp. 937-945) | html | pdf |
    • 9.8.5. Generalizations  (pp. 941-943) | html | pdf |
    • Appendix 9.8.1. Glossary of symbols  (pp. 943-944) | html | pdf |
    • Appendix 9.8.2. Basic definitions  (pp. 944-945) | html | pdf |
    • References | html | pdf |

• Precautions against radiation injury
  • 10.1. Introduction  (pp. 958-961) | html | pdf | chapter contents |
    D. C. Creagh and S. Martinez-Carrera
    • 10.1.1. Definitions  (pp. 958-960) | html | pdf |
    • 10.1.2. Objectives of radiation protection  (p. 960) | html | pdf |
    • 10.1.3. Responsibilities  (pp. 960-961) | html | pdf |
    • References | html | pdf |
  • 10.2. Protection from ionizing radiation  (pp. 962-963) | html | pdf | chapter contents |
    D. C. Creagh and S. Martinez-Carrera
    • 10.2.1. General  (p. 962) | html | pdf |
    • 10.2.2. Sealed sources and radiation-producing apparatus  (pp. 962-963) | html | pdf |
    • 10.2.3. Ionizing-radiation protection – unsealed radioactive materials  (p. 963) | html | pdf |
    • References | html | pdf |
  • 10.3. Responsible bodies  (pp. 964-967) | html | pdf | chapter contents |
    D. C. Creagh and S. Martinez-Carrera
    • References | html | pdf |

• Resources  | html |