****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060233 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.039 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.4301 7.761587 0 4 0 2 11.4402 7.754725 0.0101 0.006862 19.4582 4.567205 -1 3 1 2 19.4556 4.567811 -0.0026 -0.000606 22.6124 3.935652 -1 5 1 2 22.6117 3.935775 -0.0007 -0.000122 22.9527 3.877966 0 8 0 2 22.9563 3.877362 0.0036 0.000604 26.6803 3.343223 -1 7 1 2 26.6851 3.342631 0.0048 0.000592 31.3611 2.853461 -1 9 1 2 31.3535 2.854138 -0.0076 -0.000677 31.8114 2.814040 -2 2 1 2 31.8174 2.813519 0.0060 0.000521 32.7626 2.734382 0 2 2 2 32.7599 2.734599 -0.0027 -0.000217 34.3052 2.614732 0 4 2 2 34.2968 2.615357 -0.0084 -0.000625 36.7261 2.447557 0 6 2 2 36.7321 2.447168 0.0060 0.000389 43.0152 2.102822 -2 10 1 2 43.0105 2.103039 -0.0047 -0.000217 43.7396 2.069629 0 10 2 2 43.7433 2.069461 0.0037 0.000169 50.2979 1.813855 -2 12 2 2 50.2989 1.813823 0.0010 0.000032 rmse = 0.00004708435 A =5.7220(9) B =31.019(5) C =6.255(1) Alpha =90 Beta =117.34(2) Gamma =90 Volume = 986.2(0)