Crystal Parameters, X-ray Data Collection, and Refinement Statistics.

aThe values in parentheses are for the highest resolution shell.bRmerge = ∑hkl ∑j |Ij−I |/∑hkl∑j Ij where Ij is the intensity from an individual measurement of reflection hkl and I is the mean intensity of the same reflection.cRwork = ∑hkl |Fo−Fc|/∑hkl |Fo|; Rtest is the same but for the 5% of the total reflections never used for refinement.dCruickshanks DPI for coordinate error.DPI = sqrt(Natom/(Nrefl−Nparam)) Rfactor Dmax compl−1/3. Natom is the number of the atoms included in the refinement, Nrefl is the number of reflections included in the refinement, Rfactor is the overall R-factor, Dmax is the maximum resolution of reflections included in the refinement, compl is the completeness of the observed data.