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Figure 4
Anomalous density accuracy in an overlay fit between the Cu Kα and DLS models. (a) The composite OMIT electron-density map for the Cu Kα laboratory data at Re6 and Re5, illustrating the relative positions of the Re atoms (as determined by the anomalous difference density map) and water solvent molecules (H2O34 and H2O17, as determined by the Fo − Fc and 2Fo − Fc electron-density maps). (b) Identical view as in (a) for the DLS data. An overlay fit between the Cu Kα and DLS models gave an r.m.s.d. of 0.14 Å for this subunit, i.e. closely identical in all respects. The fac-[Re(CO)3(H2O)2(X)] cif file (RRE) indicating the positions of the Re atoms in the DLS data as determined by the DLS X-ray wavelength optimized anomalous difference electron-density map. Notice the near-perfect overlay position of the respective Re atoms, i.e. Re6 and Re5 versus RRE6 and RRE7, as well as for H2O34 and H2O17 versus O2 for RRE6 and RRE7.

IUCrJ
Volume 4| Part 3| May 2017| Pages 283-290
ISSN: 2052-2525
https://doi.org/10.1107/S2052252517003475