****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060298 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.020 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 50.9740 1.790738 0 0 8 2 50.9745 1.790720 0.0005 0.000018 37.6621 2.387640 0 0 6 2 37.6623 2.387627 0.0002 0.000013 32.0148 2.795004 0 2 4 2 32.0140 2.795071 -0.0008 -0.000067 30.4133 2.938533 1 1 3 2 30.4129 2.938568 -0.0004 -0.000034 28.8210 3.097271 -1 1 4 2 28.8186 3.097528 -0.0024 -0.000257 25.9707 3.430635 1 1 2 2 25.9626 3.431686 -0.0081 -0.001051 24.8605 3.581389 0 0 4 2 24.8601 3.581441 -0.0004 -0.000052 23.4548 3.792937 0 2 2 2 23.4581 3.792409 0.0033 0.000528 22.4415 3.962010 1 1 1 2 22.4532 3.959965 0.0117 0.002045 21.5496 4.124087 -1 1 2 2 21.5517 4.123689 0.0021 0.000398 20.8207 4.266930 0 2 1 2 20.8182 4.267443 -0.0025 -0.000513 20.3270 4.369540 1 1 0 2 20.3260 4.369754 -0.0010 -0.000214 12.3666 7.163115 0 0 2 2 12.3670 7.162882 0.0004 0.000233 rmse = 0.00003006396 A =5.1520(9) B =8.941(2) C =14.7355(9) Alpha =90 Beta =103.54(1) Gamma =90 Volume = 659.9(1)