****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050316 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.018 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 19.0051 4.670108 -2 0 1 2 19.0039 4.670395 -0.0012 -0.000287 20.7219 4.286573 -1 1 1 2 20.7181 4.287350 -0.0038 -0.000777 22.2165 4.001229 0 2 0 2 22.2187 4.000835 0.0022 0.000394 24.6371 3.613031 3 1 0 2 24.6375 3.612968 0.0004 0.000064 25.3381 3.514570 1 1 1 2 25.3355 3.514922 -0.0026 -0.000352 25.5066 3.491717 -3 1 1 2 25.5156 3.490506 0.0090 0.001211 26.6757 3.341178 2 2 0 2 26.6761 3.341135 0.0004 0.000044 28.2980 3.153090 -4 0 1 2 28.3041 3.152429 0.0061 0.000661 34.4131 2.605213 1 3 0 2 34.4137 2.605166 0.0006 0.000047 35.3485 2.538352 -2 0 2 2 35.3410 2.538875 -0.0075 -0.000523 37.8355 2.376942 -1 1 2 2 37.8320 2.377151 -0.0035 -0.000209 38.2953 2.349441 0 0 2 2 38.2892 2.349804 -0.0061 -0.000363 38.5460 2.334728 -4 0 2 2 38.5379 2.335198 -0.0081 -0.000470 40.9254 2.204252 1 3 1 2 40.9331 2.203858 0.0077 0.000395 43.7192 2.069593 -5 1 2 2 43.7173 2.069680 -0.0019 -0.000087 45.3095 2.000552 0 4 0 2 45.3127 2.000417 0.0032 0.000135 46.3946 1.956239 2 0 2 2 46.3927 1.956314 -0.0019 -0.000075 46.8164 1.939585 -6 0 2 2 46.8182 1.939517 0.0018 0.000069 47.4005 1.917029 -6 2 1 2 47.3990 1.917085 -0.0015 -0.000056 47.8574 1.899781 2 4 0 2 47.8510 1.900022 -0.0064 -0.000241 48.7269 1.867881 3 3 1 2 48.7290 1.867807 0.0021 0.000075 50.1949 1.816620 -3 3 2 2 50.1974 1.816535 0.0025 0.000085 53.1635 1.721931 3 1 2 2 53.1692 1.721761 0.0057 0.000170 54.6535 1.678440 1 3 2 2 54.6553 1.678390 0.0018 0.000051 57.8051 1.594172 -5 1 3 2 57.8053 1.594166 0.0002 0.000006 58.9149 1.566752 0 0 3 2 58.9238 1.566536 0.0089 0.000216 59.3293 1.556790 -6 0 3 2 59.3290 1.556798 -0.0003 -0.000008 60.3031 1.533951 -7 3 1 2 60.3049 1.533909 0.0018 0.000042 61.1105 1.515599 -8 2 1 2 61.1071 1.515676 -0.0034 -0.000077 63.1799 1.470832 3 3 2 2 63.1822 1.470783 0.0023 0.000048 68.8936 1.362093 -5 5 1 2 68.8798 1.362332 -0.0138 -0.000240 70.5739 1.333716 0 6 0 2 70.5802 1.333612 0.0063 0.000104 71.6254 1.316693 2 2 3 2 71.6168 1.316831 -0.0086 -0.000138 73.3791 1.289487 -7 3 3 2 73.3831 1.289426 0.0040 0.000061 74.3611 1.274867 -9 3 1 2 74.3644 1.274818 0.0033 0.000049 rmse = 0.00006177348 A =13.1257(6) B =8.0017(3) C =5.0779(2) Alpha =90 Beta =112.257(3) Gamma =90 Volume = 493.59(2)