Structure validation

Kaduk, J.A.

doi:10.1107/97809553602060000964

International Tables for Crystallography (2019). Vol. H. ch. 4.9, pp. 489-514
https://doi.org/10.1107/97809553602060000964

Chapter 4.9. Structure validation

4.9. Structure validation (pp. 489-514) | html | pdf | chapter contents |
J. A. Kaduk
- 4.9.1. Introduction (p. 489) | html | pdf |
- 4.9.2. Statistical measures (with contributions from B. H. Toby) (pp. 489-490) | html | pdf |
- 4.9.3. Graphical measures (with contributions from B. H. Toby and J. K. Stalick) (pp. 490-496) | html | pdf |
- 4.9.4. Chemical reasonableness (pp. 496-508) | html | pdf |
  - 4.9.4.1. Organic compounds (pp. 496-503) | html | pdf |
    - 4.9.4.1.1. Calcium tartrate tetrahydrate (pp. 497-500) | html | pdf |
    - 4.9.4.1.2. Guaifenesin (pp. 500-502) | html | pdf |
    - 4.9.4.1.3. Cobalt(II) acetate tetrahydrate, Co(C₂H₃O₂)₂(H₂O)₄ (pp. 502-503) | html | pdf |
  - 4.9.4.2. Inorganic compounds (pp. 503-508) | html | pdf |
    - 4.9.4.2.1. The bond-valence method (p. 503) | html | pdf |
    - 4.9.4.2.2. Hexaaquairon(II) tetrafluoroborate, [Fe(H₂O)₆](BF₄)₂ (pp. 503-505) | html | pdf |
    - 4.9.4.2.3. (Ba_1.5Sr_0.5)TiO₄ (pp. 505-506) | html | pdf |
    - 4.9.4.2.4. (Ba_1.25Sr_0.75)TiO₄ (pp. 506-507) | html | pdf |
    - 4.9.4.2.5. Mullite, Al_4.85Si_1.18O_9.77 (p. 507) | html | pdf |
    - 4.9.4.2.6. 6H perovskite Ba₃CaSb₂O₉ (pp. 507-508) | html | pdf |
    - 4.9.4.2.7. Quartz (p. 508) | html | pdf |
- 4.9.5. Working by analogy (p. 508) | html | pdf |
  - 4.9.5.1. (p. 508) | html | pdf |
- 4.9.6. Structure validation in general (pp. 508-509) | html | pdf |
- 4.9.7. CheckCIF/PLATON (pp. 509-512) | html | pdf |
- References | html | pdf |
- Figures
  - Fig. 4.9.1. A `Rietveld' plot from the refinement of calcium tartrate tetrahydrate (p. 491) | html | pdf |
  - Fig. 4.9.2. The calcium tartrate tetrahydrate Rietveld plot of Fig (p. 491) | html | pdf |
  - Fig. 4.9.3. The calcium tartrate tetrahydrate Rietveld plot of Fig (p. 491) | html | pdf |
  - Fig. 4.9.4. A normalized Rietveld plot for calcium tartrate tetrahydrate (p. 492) | html | pdf |
  - Fig. 4.9.5. A weighted Rietveld plot for calcium tartrate tetrahydrate (p. 492) | html | pdf |
  - Fig. 4.9.6. (a) A Rietveld plot from a refinement of NIST SRM 660a, LaB₆ (p. 492) | html | pdf |
  - Fig. 4.9.7. The calcium tartrate tetrahydrate Rietveld plot of Fig (p. 492) | html | pdf |
  - Fig. 4.9.8. A normal probability plot from the refinement of calcium tartrate tetrahydrate (p. 493) | html | pdf |
  - Fig. 4.9.9. A Rietveld plot of calcium tartrate tetrahydrate after refinement of a phase fraction and a three-term shifted Chebyshev background function (p. 493) | html | pdf |
  - Fig. 4.9.10. A weighted Rietveld plot of calcium tartrate tetrahydrate after refinement of a phase fraction and a three-term shifted Chebyshev background function (p. 493) | html | pdf |
  - Fig. 4.9.11. A small region of the calcium tartrate tetrahydrate Rietveld plot early in the refinement (p. 494) | html | pdf |
  - Fig. 4.9.12. The same 34.5–36° region of the pattern of calcium tartrate tetrahydrate after refinement of the cell parameters and specimen displacement (p. 494) | html | pdf |
  - Fig. 4.9.13. (a) The 34.5–36° region of the calcium tartrate tetrahydrate pattern after refinement of profile coefficients (p. 494) | html | pdf |
  - Fig. 4.9.14. A full-scale Rietveld plot from the refinement of Ba₃CaSb₂O₉ (Rowda et al (p. 495) | html | pdf |
  - Fig. 4.9.15. The plot of Fig (p. 495) | html | pdf |
  - Fig. 4.9.16. Full scale Rietveld plot of (Ba_1.25Sr_0.75)TiO₄ (p. 495) | html | pdf |
  - Fig. 4.9.17. A portion of the plot of Fig (p. 495) | html | pdf |
  - Fig. 4.9.18. A portion of the Rietveld plot of (Ba_1.25Sr_0.75)TiO₄ after the correct unit cell and structure had been identified (p. 495) | html | pdf |
  - Fig. 4.9.19. A Rietveld plot of (Ba_1.5Sr_0.5)TiO₄ early in the refinement, with an incorrect unit cell for the major phase (p. 496) | html | pdf |
  - Fig. 4.9.20. The low-angle portion of the Rietveld plot of (Ba_1.5Sr_0.5)TiO₄, showing that the unit cell predicts many peaks which are not observed (p. 496) | html | pdf |
  - Fig. 4.9.21. The structure of a tartrate anion (p. 497) | html | pdf |
  - Fig. 4.9.22. A Mercury plot of the distribution of the lengths of the central C3—C4 bond in tartrate anions (p. 497) | html | pdf |
  - Fig. 4.9.23. A Mercury histogram of the O8—C3—C4 bond angle in tartrate anions (p. 497) | html | pdf |
  - Fig. 4.9.24. A Mercury polar histogram of the O8—C3—C4—O9 torsion angles in tartrate anions (p. 497) | html | pdf |
  - Fig. 4.9.25. Refined molecular structure of guaifenesin (p. 500) | html | pdf |
  - Fig. 4.9.26. A Mogul Geometry Check histogram of the `unusual' C5—O16 distance in guaifenesin, showing its position in the histogram of equivalent distances (p. 501) | html | pdf |
  - Fig. 4.9.27. A Mogul Geometry Check histogram of the `unusual' C6—O11 distance in guaifenesin, showing its position in the histogram of equivalent distances (p. 501) | html | pdf |
  - Fig. 4.9.28. A Mogul Geometry Check histogram of the `unusual' C12—O11—C6 angle in guaifenesin, showing its position in the histogram of equivalent angles (p. 501) | html | pdf |
  - Fig. 4.9.29. A Mogul Geometry Check histogram of the `unusual' C17—O16—C5 angle in guaifenesin, showing its position in the histogram of equivalent angles (p. 501) | html | pdf |
  - Fig. 4.9.30. A Mogul Geometry Check histogram of the O20—C19—C18—C17 torsion angle in guaifenesin, showing its position in the histogram of equivalent angles (p. 501) | html | pdf |
  - Fig. 4.9.31. Comparison of the isotropic displacement coefficients for the powder (PANKUL01) and two single-crystal (PANKUL and PANKUL02) structures of guaifenesin (p. 502) | html | pdf |
  - Fig. 4.9.32. Mercury overlay of the two single-crystal structures (PANKUL and PANKUL02) of guaifenesin, showing the differences in the positions of the hydroxyl protons (p. 502) | html | pdf |
  - Fig. 4.9.33. Comparison of the experimental powder pattern of [Fe(H₂O)₆](BF₄)₂ and the PDF entry 00–021-0427 reported for this compound (p. 505) | html | pdf |
  - Fig. 4.9.34. The observed pattern of (Ba_1.5Sr_0.5)TiO₄ compared with the experimental and calculated PDF entries for Ba₂TiO₄ (p. 505) | html | pdf |
  - Fig. 4.9.35. A Rietveld plot from an incorrect refinement of the structure of (Ba_1.5Sr_0.5)TiO₄ (p. 506) | html | pdf |
- Tables
  - Table 4.9.1. Average bond distances in a tartrate anion (p. 497) | html | pdf |
  - Table 4.9.2. Average bond angles in a tartrate anion (p. 497) | html | pdf |
  - Table 4.9.3. Bond distances (Å) and angles (°) in cobalt(II) acetate tetrahydrate (Kaduk & Partenheimer, 1997) (p. 503) | html | pdf |
  - Table 4.9.4. Root-mean-square density-weighted displacements (Å) of atoms in various refinements of cobalt(II) acetate tetrahydrate (Kaduk & Partenheimer, 1997) (p. 503) | html | pdf |
  - Table 4.9.5. Displacement coefficients (Å²) from various refinements of cobalt(II) acetate tetrahydrate (p. 504) | html | pdf |
  - Table 4.9.6. Average bond distances and angles from 26 experimental determinations of α-quartz compared with average values from 20 determinations in the ICSD (p. 508) | html | pdf |
  - Table 4.9.7. R.m.s. differences Δ (Å) between the non-H atoms in experimental and DFT-optimized crystal structures of the citrate group in group-1 citrate salts (p. 509) | html | pdf |

Chapter 4.9. Structure validation

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