****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050526 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.019 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.9407 5.932147 1 0 0 2 14.9423 5.931527 0.0016 0.000620 15.2964 5.794821 0 2 1 2 15.2967 5.794704 0.0003 0.000117 19.1281 4.640626 -1 2 1 2 19.1273 4.640808 -0.0008 -0.000182 19.6115 4.527206 -1 0 2 2 19.6173 4.525889 0.0058 0.001317 23.5349 3.780010 1 2 1 2 23.5331 3.780297 -0.0018 -0.000287 24.4062 3.646896 0 4 0 2 24.4052 3.647046 -0.0010 -0.000150 26.1677 3.405081 0 3 2 2 26.1652 3.405399 -0.0025 -0.000318 26.9068 3.313135 -1 3 2 2 26.9081 3.312973 0.0013 0.000162 29.7318 3.004248 -1 2 3 2 29.7279 3.004630 -0.0039 -0.000381 30.1274 2.965670 2 0 0 2 30.1264 2.965764 -0.0010 -0.000094 31.5001 2.839415 -1 4 2 2 31.4959 2.839786 -0.0042 -0.000372 35.5636 2.523568 -1 0 4 2 35.5721 2.522987 0.0085 0.000581 35.9951 2.494284 -2 2 3 2 35.9936 2.494387 -0.0015 -0.000103 36.7113 2.447225 2 2 1 2 36.7160 2.446924 0.0047 0.000301 37.1771 2.417610 1 4 2 2 37.1770 2.417614 -0.0001 -0.000004 37.6982 2.385363 0 0 4 2 37.6999 2.385259 0.0017 0.000104 40.8127 2.210146 2 0 2 2 40.8129 2.210136 0.0002 0.000010 43.6046 2.074825 -1 4 4 2 43.6033 2.074884 -0.0013 -0.000059 45.8774 1.977141 3 0 0 2 45.8766 1.977176 -0.0008 -0.000034 48.1183 1.890130 2 4 2 2 48.1178 1.890149 -0.0005 -0.000018 49.3445 1.845974 0 2 5 2 49.3415 1.846080 -0.0030 -0.000106 50.9043 1.792988 -2 6 3 2 50.9065 1.792915 0.0022 0.000074 56.1153 1.638152 -3 2 5 2 56.1159 1.638136 0.0006 0.000016 59.7509 1.546835 -3 6 3 2 59.7466 1.546936 -0.0043 -0.000101 68.2236 1.373853 -3 8 2 2 68.2261 1.373808 0.0025 0.000044 rmse = 0.00002833438 A = 6.2908(2) B = 14.5881(7) C = 10.1189(3) Alpha = 90. Beta = 109.457(3) Gamma = 90. Volume = 875.59(4)