****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050067 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.046 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 40.2489 2.241242 -1 5 2 2 40.2588 2.240715 0.0099 0.000527 26.9350 3.312967 0 3 2 2 26.9392 3.312461 0.0042 0.000506 38.6675 2.329294 -4 4 1 2 38.6715 2.329062 0.0040 0.000231 30.3011 2.951605 3 1 2 2 30.3033 2.951393 0.0022 0.000212 35.5151 2.528754 -1 1 5 2 35.5166 2.528647 0.0015 0.000107 45.9544 1.975097 6 3 0 2 45.9554 1.975057 0.0010 0.000040 23.8669 3.732268 1 2 2 2 23.8665 3.732326 -0.0004 -0.000058 32.4215 2.762970 1 4 1 2 32.4208 2.763025 -0.0007 -0.000055 53.7191 1.706244 -8 3 4 2 53.7184 1.706265 -0.0007 -0.000021 48.4803 1.877830 1 0 6 2 48.4796 1.877856 -0.0007 -0.000026 35.0357 2.562295 -3 4 1 2 35.0317 2.562575 -0.0040 -0.000280 33.6337 2.665973 -2 4 2 2 33.6295 2.666298 -0.0042 -0.000325 29.2705 3.053305 1 3 2 2 29.2661 3.053755 -0.0044 -0.000450 46.4948 1.953368 -1 6 1 2 46.4903 1.953548 -0.0045 -0.000179 24.7856 3.595713 2 1 2 2 24.7801 3.596500 -0.0055 -0.000786 rmse = 0.00004082129 A =15.264(1) B =11.8766(6) C =13.505(1) Alpha =90 Beta =116.388(9) Gamma =90 Volume = 2193.1(0)