International Tables for Crystallography (2006). Vol. G, ch. 2.4, pp. 44-52
doi: 10.1107/97809553602060000730

Chapter 2.4. Specification of the Molecular Information File (MIF)

Contents

  • 2.4. Specification of the Molecular Information File (MIF)  (pp. 44-52) | html | pdf | chapter contents |
    • 2.4.1. Introduction  (p. 44) | html | pdf |
    • 2.4.2. Historical background  (pp. 44-45) | html | pdf |
    • 2.4.3. MIF objectives  (p. 45) | html | pdf |
    • 2.4.4. MIF concepts and syntax  (pp. 45-47) | html | pdf |
      • 2.4.4.1. Data identification  (p. 45) | html | pdf |
      • 2.4.4.2. Looped lists  (pp. 45-46) | html | pdf |
      • 2.4.4.3. Save frames  (p. 46) | html | pdf |
      • 2.4.4.4. Data blocks  (p. 46) | html | pdf |
      • 2.4.4.5. Global blocks  (p. 47) | html | pdf |
    • 2.4.5. Atoms, bonds and molecular representations  (pp. 47-48) | html | pdf |
    • 2.4.6. Bonding conventions  (p. 48) | html | pdf |
    • 2.4.7. Structural templates  (p. 48) | html | pdf |
    • 2.4.8. Stereochemistry and geometry at stereogenic centres  (pp. 48-50) | html | pdf |
    • 2.4.9. MIF query applications  (pp. 50-51) | html | pdf |
    • 2.4.10. Conclusion  (p. 51) | html | pdf |
    • References | html | pdf |
    • Figures
      • Fig. 2.4.4.1. MIF coding of atom and bond properties for thiabutyrolactone  (p. 46) | html | pdf |
      • Fig. 2.4.4.2. MIF coding of atom properties (including 3D coordinates), bond properties and display information for (+)-3-bromocamphor  (p. 46) | html | pdf |
      • Fig. 2.4.4.3. Atom and bond properties for cyclohexane, together with 3D coordinate representations of three alternative conformations: chair, boat and twisted boat  (p. 47) | html | pdf |
      • Fig. 2.4.6.1. Three alternative bonding conventions for toluene stored in the same MIF data block  (p. 48) | html | pdf |
      • Fig. 2.4.7.1. MIF representation of (2-methylcyclohexyl)(3-methylcyclohexyl)(4-methylcyclohexyl)phosphine  (p. 49) | html | pdf |
      • Fig. 2.4.7.2. MIF representation of the dipeptide alanylserine constructed using alanyl and seryl templates encapsulated in global save frames.  (p. 49) | html | pdf |
      • Fig. 2.4.8.1. CIP stereochemical descriptors for (+)-3-bromocamphor  (p. 50) | html | pdf |
      • Fig. 2.4.8.2. Archetypal coordination geometries used in stereochemical definition of the MIF data item _stereo_geometry .  (p. 50) | html | pdf |
      • Fig. 2.4.8.3. Stereochemical data for menthyl- p -toluenesulfinate.  (p. 51) | html | pdf |
      • Fig. 2.4.9.1. Query substructure for conjugated ketones or thioketones  (p. 51) | html | pdf |
    • Tables
      • Table 2.4.4.1. Brief overview of the MIF syntax  (p. 45) | html | pdf |