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Figure 3
Least-squares fit of the non-H atoms of the DFT-calculated (yellow) and X-ray crystal structure (blue) of (I)[link]. (Top) The monomer and (bottom) the dimer; dotted lines indicate hydrogen bonds. RMSD denotes r.m.s. deviation. The differing geometries of the CoII chelate in the solid state and in the gas phase show the conformational distortion required for optimal hydrogen bonding in the solid state.

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296
Volume 70| Part 8| July 2014| Pages 780-783
doi:10.1107/S2053229614015411
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