****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060313 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.122 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 37.8527 2.382231 -3 3 1 2 37.8439 2.382765 -0.0088 -0.000534 24.6930 3.620044 -1 3 1 2 24.6874 3.620862 -0.0056 -0.000818 22.6690 3.940224 1 1 1 2 22.6636 3.941164 -0.0054 -0.000940 32.4436 2.767478 -1 3 2 2 32.4391 2.767854 -0.0045 -0.000375 38.8818 2.321317 -1 1 3 2 38.8792 2.321465 -0.0026 -0.000149 29.9378 2.994113 1 3 1 2 29.9364 2.994255 -0.0014 -0.000141 35.2999 2.549036 1 1 2 2 35.2996 2.549055 -0.0003 -0.000018 46.1419 1.970582 2 2 2 2 46.1419 1.970582 0.0000 0.000000 41.6889 2.170808 0 6 0 2 41.6894 2.170783 0.0005 0.000025 27.0146 3.312566 2 2 0 2 27.0158 3.312424 0.0012 0.000142 37.2218 2.421281 -1 5 1 2 37.2237 2.421160 0.0019 0.000121 21.1748 4.216383 -2 0 1 2 21.1767 4.215999 0.0019 0.000383 42.5907 2.126775 2 4 1 2 42.5927 2.126679 0.0020 0.000096 25.2612 3.539496 -2 2 1 2 25.2641 3.539100 0.0029 0.000396 45.2915 2.005686 -4 2 2 2 45.2948 2.005549 0.0033 0.000137 25.8189 3.463928 -1 1 2 2 25.8238 3.463275 0.0049 0.000653 23.6249 3.782087 1 3 0 2 23.6306 3.781188 0.0057 0.000899 27.7086 3.230787 0 0 2 2 27.7157 3.229975 0.0071 0.000812 rmse = 0.00003491790 A =8.5602(6) B =13.0247(8) C =7.1867(6) Alpha =90 Beta =115.990(6) Gamma =90 Volume = 720.25(6)