****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040006 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.039 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.3784 6.171658 0 0 1 2 14.3830 6.169679 0.0046 0.001979 18.5829 4.780746 -1 1 0 2 18.5761 4.782494 -0.0068 -0.001748 23.0710 3.858303 0 2 0 2 23.0797 3.856864 0.0087 0.001440 26.8814 3.318622 0 -2 1 2 26.8878 3.317842 0.0064 0.000780 27.3987 3.257039 1 -1 1 2 27.3883 3.258250 -0.0104 -0.001211 28.2869 3.156615 -1 1 2 2 28.2924 3.156015 0.0055 0.000599 30.1936 2.961221 2 0 0 2 30.1933 2.961247 -0.0003 -0.000027 30.5927 2.923444 -2 0 2 2 30.5918 2.923529 -0.0009 -0.000085 35.0799 2.558674 -2 2 1 2 35.0801 2.558659 0.0002 0.000015 35.9512 2.498568 -2 -2 1 2 35.9530 2.498450 0.0018 0.000118 36.7396 2.446683 0 -2 2 2 36.7342 2.447033 -0.0054 -0.000350 37.6423 2.389997 -1 3 0 2 37.6328 2.390581 -0.0095 -0.000585 39.4314 2.285472 2 0 1 2 39.4232 2.285930 -0.0082 -0.000457 41.1195 2.195370 -1 1 3 2 41.1261 2.195031 0.0066 0.000339 42.6809 2.118527 1 -3 1 2 42.6803 2.118554 -0.0006 -0.000027 44.4106 2.039874 1 3 1 2 44.4116 2.039831 0.0010 0.000043 46.5579 1.950591 -2 -2 3 2 46.5683 1.950179 0.0104 0.000412 47.9729 1.896261 3 1 0 2 47.9798 1.896006 0.0069 0.000255 50.9727 1.791395 0 2 3 2 50.9735 1.791367 0.0008 0.000027 52.5860 1.740130 -2 0 4 2 52.5760 1.740438 -0.0100 -0.000308 55.9291 1.643703 3 -1 1 2 55.9303 1.643670 0.0012 0.000033 56.4714 1.629188 2 -2 2 2 56.4738 1.629125 0.0024 0.000063 57.8248 1.594208 -3 3 0 2 57.8265 1.594165 0.0017 0.000044 60.1064 1.538992 3 3 0 2 60.1053 1.539017 -0.0011 -0.000025 60.8512 1.521914 -4 -2 2 2 60.8458 1.522036 -0.0054 -0.000121 63.6362 1.461812 -4 0 4 2 63.6385 1.461765 0.0023 0.000047 rmse = 0.00005961430 A = 6.6974(4) B = 7.7199(7) C = 6.9758(4) Alpha = 90.945(8) Beta = 117.764(4) Gamma = 91.406(6) Volume = 318.90(3)