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. 2015 Apr 21;2(Pt 3):361–370. doi: 10.1107/S2052252515006740

Table 4. Refinement of the three structures using reduced datasets.

R values from a refinement using conventional monochromatic data are included at the bottom of the table for comparison.

  Sanidine Cs2[Pt(CN)4]H2O ZSM-5
No. of reflections 1900 3093 9492
No. of unique reflections 675 1047 2615
Resolution range () 0.7452.234 0.9162.344 0.9072.653
R int 0.053 0.097 0.075
R sigma 0.031 0.049 0.040
Completeness (%)§ 80 84 80
No. of parameters 64 65 216
R1 [F obs > 4(F obs)] 0.069 0.037 0.068
R1 (all) 0.074 0.037 0.157
With monochromatic data:      
R int 0.029 0.053 0.049
R1 [F obs > 4(F obs)] 0.024 0.020 0.053
R1 (all) 0.026 0.020 0.057

R int = |Inline graphic Inline graphic(mean)|/Inline graphic.

R sigma = [(Inline graphic)]/Inline graphic.

§

Calculated for the resolution range 15.

R1 = ||Inline graphic| |Inline graphic||/|Inline graphic|.