Fig. 2: Structures of rhodamine-6G determined by SX and ED.
a, The SX structure, containing chloride ions (CL1 and CL1′) and water molecules (O2W and O2W′). The prime symbols represent atoms related by crystallographic symmetry. b, The rt-ED structure. Grey nets were calculated from the observed amplitudes (Fo). The hydrogen-omitting difference maps (mFo-DFc) are shown in green in a and yellow in b. Display contour levels are 3.0σ for all nets. The two methods reveal similar structures, including hydrogen atoms. c, Histograms of deviations in bond distances between the SCXRD and SX or ED structures, |dSX or ED − dSCXRD|. Bond distances d are measured for 1,2-pairs. The root-mean-square (r.m.s.) values of the deviation are shown in the insets of the graph. Differences in bond lengths in comparison with the SCXRD structure are comparable for the SX and rt-ED structures. d, Bar plots of heights of density peaks in the hydrogen omit maps along individual hydrogen atoms. Bars are grouped by bond types, and displayed for the SX data (ρ) in the upper panel and for the rt-ED data (φ) in the lower panel. Many hydrogen densities are resolved at lower σ levels in the rt-ED structure than in SX.
