****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060192 Symmetry constraint is: MONOCLINIC1 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.107 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 22.9311 3.892972 -1 4 1 2 22.9323 3.892766 0.0012 0.000206 31.7785 2.822767 -3 4 1 2 31.7768 2.822912 -0.0017 -0.000145 32.3917 2.770539 2 -2 2 2 32.3947 2.770290 0.0030 0.000248 32.8250 2.734830 -3 6 0 2 32.8263 2.734722 0.0013 0.000108 34.2452 2.624236 0 4 2 2 34.2413 2.624525 -0.0039 -0.000289 39.3081 2.296183 -2 6 2 2 39.3075 2.296216 -0.0006 -0.000034 46.7706 1.944878 2 4 2 2 46.7722 1.944816 0.0016 0.000063 49.7347 1.835434 -3 4 3 2 49.7350 1.835422 0.0003 0.000012 52.1143 1.756910 4 0 2 2 52.1134 1.756937 -0.0009 -0.000027 rmse = 0.00002158015 A =9.4677(5) B =18.947(2) C =6.8328(4) Alpha =90 Beta =90 Gamma =120.059(4) Volume = 1060.83(7)