****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R061115 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.006 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.0863 6.762917 1 1 0 2 13.0870 6.762555 0.0007 0.000362 13.5694 6.523099 0 2 0 2 13.5674 6.524060 -0.0020 -0.000961 14.9778 5.912480 -1 1 1 2 14.9746 5.913751 -0.0032 -0.001271 20.5288 4.324077 -2 0 1 2 20.5311 4.323607 0.0023 0.000470 22.3020 3.984027 1 1 1 2 22.3022 3.983995 0.0002 0.000032 23.3266 3.811252 1 3 0 2 23.3286 3.810935 0.0020 0.000317 24.4565 3.637624 -1 3 1 2 24.4582 3.637381 0.0017 0.000243 25.6812 3.466818 -1 1 2 2 25.6785 3.467176 -0.0027 -0.000358 26.3435 3.381122 2 2 0 2 26.3423 3.381277 -0.0012 -0.000156 26.8609 3.317142 -2 0 2 2 26.8610 3.317131 0.0001 0.000011 27.5791 3.232348 0 0 2 2 27.5816 3.232062 0.0025 0.000287 29.6100 3.015060 1 3 1 2 29.6083 3.015224 -0.0017 -0.000164 rmse = 0.00001306915 A =8.8042(7) B =13.048(1) C =7.1972(4) Alpha =90 Beta =116.085(5) Gamma =90 Volume = 742.59(6)