****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070550 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.026 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.9621 6.349403 2 1 0 2 13.9653 6.347961 0.0032 0.001442 20.0981 4.420109 0 2 0 2 20.1058 4.418429 0.0077 0.001679 26.9446 3.309418 1 2 1 2 26.9483 3.308966 0.0037 0.000452 30.3579 2.944327 3 2 1 2 30.3577 2.944350 -0.0002 -0.000023 31.0947 2.876161 6 1 0 2 31.0964 2.876009 0.0017 0.000151 31.6306 2.828603 5 1 1 2 31.6293 2.828712 -0.0013 -0.000109 33.0866 2.707281 4 2 1 2 33.0781 2.707961 -0.0085 -0.000680 35.3794 2.536779 1 3 1 2 35.3753 2.537066 -0.0041 -0.000287 35.9757 2.496057 2 0 2 2 35.9669 2.496647 -0.0088 -0.000590 36.3027 2.474304 5 2 1 2 36.3086 2.473914 0.0059 0.000389 39.5002 2.280932 8 0 0 2 39.4953 2.281202 -0.0049 -0.000270 40.0112 2.252953 7 1 1 2 40.0136 2.252821 0.0024 0.000131 42.7273 2.115724 5 0 2 2 42.7358 2.115324 0.0085 0.000401 43.1242 2.097155 5 3 1 2 43.1289 2.096936 0.0047 0.000219 46.3215 1.959488 6 3 1 2 46.3219 1.959471 0.0004 0.000017 51.0834 1.787349 10 1 0 2 51.0865 1.787247 0.0031 0.000102 51.4423 1.775713 5 4 1 2 51.4352 1.775942 -0.0071 -0.000229 52.7349 1.735169 2 5 0 2 52.7364 1.735125 0.0015 0.000045 60.5726 1.527957 6 5 0 2 60.5653 1.528124 -0.0073 -0.000168 60.8913 1.520717 12 0 0 2 60.8876 1.520801 -0.0037 -0.000084 63.0894 1.472897 0 6 0 2 63.0936 1.472810 0.0042 0.000087 67.1859 1.392662 11 3 1 2 67.1912 1.392565 0.0053 0.000097 72.1985 1.307773 12 3 1 2 72.2001 1.307747 0.0016 0.000026 74.7525 1.269277 3 0 4 2 74.7521 1.269283 -0.0004 -0.000005 84.9868 1.140586 16 0 0 2 84.9855 1.140601 -0.0013 -0.000015 rmse = 0.00005109495 A =18.2496(4) B =8.8369(3) C =5.1914(2) Alpha =90 Beta =90 Gamma =90 Volume = 837.21(4)