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Figure 9
 (a) ADP 50% probability ellipsoids of the O⋯H⋯O group in benzoylacetone (20 K ND refinement), viewed in the plane of the cis-enol group; (b) difference map in the plane of the cis-enol group calculated from 20 K ND refinement, the enol hydrogen being omitted from the model. The contour interval is 0.05 × 10−14 m Å−3; the dotted line is the zero contour and the broken lines negative contours. The scattering length of hydrogen is negative so the omitted enol hydrogen appears as a trough in the map; (c) difference map in the plane of the enol group from 8.4 K XRD data, calculated with the enol hydrogen included in the model. Solid lines are positive contours and broken lines negative contours (interval 0.1 e Å−3). The peaks between oxygen and H(X1) nuclear positions are hydrogen bonding densities like the bonding deformation densities observed between carbon (and C and O) atoms.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 55| Part 5| October 1999| Pages 767-787
doi:10.1107/S0108768199004279
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