International Tables for Crystallography (2019). Vol. H. ch. 4.4, pp. 433-441
https://doi.org/10.1107/97809553602060000959

Chapter 4.4. The use of supplementary information to solve crystal structures from powder diffraction

Contents

  • 4.4. The use of supplementary information to solve crystal structures from powder diffraction  (pp. 433-441) | html | pdf | chapter contents |
    A. J. Florence
    • 4.4.1. General remarks  (p. 433) | html | pdf |
    • 4.4.2. Molecular models  (pp. 433-439) | html | pdf |
      • 4.4.2.1. Molecular volume  (p. 434) | html | pdf |
      • 4.4.2.2. Fragment model selection: bond length and angles  (pp. 434-435) | html | pdf |
      • 4.4.2.3. Flexible ring conformations  (pp. 435-436) | html | pdf |
      • 4.4.2.4. Torsion-angle constraints  (pp. 436-438) | html | pdf |
        • 4.4.2.4.1. Crystal-structure-derived information  (pp. 436-437) | html | pdf |
        • 4.4.2.4.2. Solid-state-NMR-derived information  (pp. 437-438) | html | pdf |
      • 4.4.2.5. Intermolecular distance constraints  (p. 438) | html | pdf |
      • 4.4.2.6. H-atom location in structures solved from X-ray powder data  (pp. 438-439) | html | pdf |
      • 4.4.2.7. Crystal-structure prediction and crystal-structure solution  (p. 439) | html | pdf |
    • 4.4.3. Concluding remarks  (p. 439) | html | pdf |
      • 4.4.3.1. Test data for SDPD  (p. 439) | html | pdf |
    • References | html | pdf |
    • Figures
      • Fig. 4.4.1. Key steps in crystal-structure determination from powder diffraction data (after Florence, 2009)  (p. 433) | html | pdf |
      • Fig. 4.4.2. Automatic generation of reliable flexible-ring conformations in Corina  (p. 435) | html | pdf |
      • Fig. 4.4.3. Determining ring conformation during global optimization using ring opening  (p. 435) | html | pdf |
      • Fig. 4.4.4. The structure of ibuprofen with flexible torsions highlighted (arrows)  (p. 436) | html | pdf |
      • Fig. 4.4.5. A trimodal torsion-angle distribution obtained from the CSD using Mogul for the C—C—C—C torsion in the query fragment (shown)  (p. 436) | html | pdf |
      • Fig. 4.4.6. Top: structure of cimetidine molecule 13C enriched at C2 and C16  (p. 437) | html | pdf |
      • Fig. 4.4.7. (a) Structure of hydrochlorothiazide (HCT) with H1 and H2 labelled; (b) overlay of HCT form-II SDPD (black) and single-crystal (grey) structures showing the discrepancy in N—H orientation around the N—S bond; (c) CASTEP-optimized SDPD (grey) and single-crystal (black) structures  (p. 438) | html | pdf |
    • Tables
      • Table 4.4.1. Comparison of molecular volumes for tetradecane-1,14-diol and carbamazepine from three different sources  (p. 434) | html | pdf |
      • Table 4.4.2. Allowed ranges for the flexible torsion angles (τ1–13) identified in the verapamil cation using Mogul (from Florence et al., 2009)  (p. 437) | html | pdf |