****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050216 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.029 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.3446 7.180807 0 0 1 2 12.3510 7.177103 0.0064 0.003704 16.7863 5.286155 2 0 0 2 16.7927 5.284139 0.0064 0.002016 17.2868 5.133962 1 1 0 2 17.2879 5.133645 0.0011 0.000318 19.9939 4.443532 -2 0 1 2 19.9976 4.442715 0.0037 0.000816 21.7169 4.094255 1 1 1 2 21.7139 4.094810 -0.0030 -0.000554 28.8470 3.095434 -2 0 2 2 28.8436 3.095786 -0.0034 -0.000353 29.7696 3.001476 -1 1 2 2 29.7742 3.001026 0.0046 0.000450 30.4444 2.936405 0 2 0 2 30.4428 2.936557 -0.0016 -0.000153 31.0077 2.884283 1 1 2 2 31.0018 2.884817 -0.0059 -0.000534 33.9304 2.642011 4 0 0 2 33.9296 2.642069 -0.0008 -0.000058 34.9549 2.566823 2 2 0 2 34.9549 2.566822 0.0000 0.000000 37.7125 2.385084 2 2 1 2 37.7086 2.385323 -0.0039 -0.000239 44.2221 2.047690 2 2 2 2 44.2286 2.047405 0.0065 0.000286 53.4236 1.714483 2 2 3 2 53.4225 1.714514 -0.0011 -0.000031 63.8856 1.456494 6 2 1 2 63.8855 1.456496 -0.0001 -0.000002 rmse = 0.00003225976 A = 10.6080(6) B = 5.8731(5) C = 7.2041(6) Alpha = 90. Beta = 94.963(9) Gamma = 90. Volume = 447.15(5)