****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040053 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.052 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 16.3903 5.420917 -1 0 1 2 16.3960 5.419047 0.0057 0.001870 17.4950 5.080004 1 1 0 2 17.5009 5.078313 0.0059 0.001692 17.9556 4.950336 0 1 1 2 17.9556 4.950345 0.0000 -0.000009 23.7167 3.756608 1 1 1 2 23.7074 3.758058 -0.0093 -0.001450 23.9757 3.716521 0 2 0 2 23.9772 3.716292 0.0015 0.000229 25.6422 3.478142 2 0 0 2 25.6476 3.477417 0.0054 0.000725 27.2472 3.276402 1 2 0 2 27.2362 3.277701 -0.0110 -0.001300 28.3626 3.149799 2 1 0 2 28.3632 3.149733 0.0006 0.000066 28.9401 3.088131 -2 1 1 2 28.9389 3.088259 -0.0012 -0.000128 29.5070 3.029973 0 1 2 2 29.5066 3.030015 -0.0004 -0.000043 29.7788 3.002884 -1 1 2 2 29.7850 3.002273 0.0062 0.000611 33.0769 2.710139 -2 0 2 2 33.0846 2.709524 0.0077 0.000615 35.2766 2.545771 -2 1 2 2 35.2784 2.545647 0.0018 0.000123 36.5485 2.459915 -1 2 2 2 36.5475 2.459981 -0.0010 -0.000065 38.8166 2.321046 0 3 1 2 38.8163 2.321064 -0.0003 -0.000018 43.3004 2.090226 2 1 2 2 43.3042 2.090053 0.0038 0.000173 45.3239 2.001391 -2 3 1 2 45.3251 2.001342 0.0012 0.000049 47.8676 1.900687 0 2 3 2 47.8622 1.900888 -0.0054 -0.000201 50.8728 1.795119 1 4 0 2 50.8710 1.795179 -0.0018 -0.000060 56.1276 1.638713 2 4 0 2 56.1225 1.638851 -0.0051 -0.000138 69.2408 1.356697 0 5 2 2 69.2459 1.356611 0.0051 0.000087 70.6653 1.332779 -4 1 4 2 70.6639 1.332802 -0.0014 -0.000023 rmse = 0.00004200208 A = 7.1217(6) B = 7.4325(3) C = 6.7958(5) Alpha = 90. Beta = 102.428(5) Gamma = 90. Volume = 351.29(3)