****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050631 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.009 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 16.0903 5.507019 0 -1 1 2 16.1006 5.503525 0.0103 0.003494 21.7669 4.081356 -2 0 1 2 21.7732 4.080182 0.0063 0.001174 10.6824 8.282119 1 0 0 2 10.6882 8.277652 0.0058 0.004466 24.3830 3.648891 1 2 1 2 24.3864 3.648383 0.0034 0.000509 30.3890 2.939804 1 0 2 2 30.3922 2.939499 0.0032 0.000306 10.1085 8.751438 0 1 0 2 10.1115 8.748878 0.0030 0.002560 20.2923 4.374625 0 2 0 2 20.2932 4.374439 0.0009 0.000186 21.4634 4.138402 2 0 0 2 21.4612 4.138826 -0.0022 -0.000424 22.6154 3.930047 2 2 0 2 22.6111 3.930779 -0.0043 -0.000732 25.5440 3.485555 0 0 2 2 25.5364 3.486581 -0.0076 -0.001025 17.5522 5.051257 -1 1 0 2 17.5399 5.054778 -0.0123 -0.003521 rmse = 0.00004547162 A =9.566(3) B =9.730(4) C =7.331(3) Alpha =98.67(5) Beta =107.94(4) Gamma =64.06(4) Volume = 583.7(2)