****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R080010 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.007 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 45.5716 1.989219 4 4 0 2 45.5633 1.989563 -0.0083 -0.000345 42.8548 2.108844 4 2 2 2 42.8494 2.109096 -0.0054 -0.000252 37.5223 2.395428 0 0 3 2 37.5180 2.395690 -0.0043 -0.000262 42.5318 2.124111 3 0 3 2 42.5284 2.124275 -0.0034 -0.000164 29.6855 3.007676 4 1 0 2 29.6829 3.007937 -0.0026 -0.000261 60.6917 1.524817 7 2 2 2 60.6895 1.524866 -0.0022 -0.000050 41.7695 2.161104 4 3 1 2 41.7674 2.161209 -0.0021 -0.000105 26.3934 3.374987 1 3 1 2 26.3916 3.375218 -0.0018 -0.000232 65.8872 1.416584 6 5 1 2 65.8854 1.416619 -0.0018 -0.000035 49.2971 1.847229 6 2 1 2 49.2953 1.847291 -0.0018 -0.000062 56.0515 1.639553 2 7 1 2 56.0501 1.639590 -0.0014 -0.000037 22.3319 3.978963 2 2 0 2 22.3310 3.979127 -0.0009 -0.000164 37.8744 2.373960 2 3 2 2 37.8741 2.373981 -0.0003 -0.000020 44.0935 2.052421 2 2 3 2 44.0936 2.052416 0.0001 0.000006 41.2459 2.187326 5 0 2 2 41.2463 2.187308 0.0004 0.000018 34.8332 2.573987 0 5 1 2 34.8336 2.573957 0.0004 0.000029 44.8964 2.017558 1 6 1 2 44.8970 2.017533 0.0006 0.000025 38.4324 2.340760 5 1 1 2 38.4331 2.340719 0.0007 0.000041 55.3679 1.658169 0 6 3 2 55.3687 1.658148 0.0008 0.000021 44.4048 2.038750 1 5 2 2 44.4056 2.038716 0.0008 0.000035 21.0497 4.218433 2 1 1 2 21.0509 4.218192 0.0012 0.000240 30.1929 2.958265 1 2 2 2 30.1945 2.958111 0.0016 0.000153 25.6017 3.477561 0 1 2 2 25.6036 3.477310 0.0019 0.000251 47.3938 1.916887 3 4 2 2 47.3961 1.916800 0.0023 0.000087 69.3653 1.353798 10 0 1 2 69.3689 1.353737 0.0036 0.000061 17.8195 4.975490 0 2 1 2 17.8233 4.974443 0.0038 0.001047 19.3053 4.595634 3 0 0 2 19.3093 4.594700 0.0040 0.000934 13.8869 6.375129 1 0 1 2 13.8919 6.372826 0.0050 0.002302 54.3149 1.687806 2 6 2 2 54.3217 1.687609 0.0068 0.000196 34.2166 2.618957 3 1 2 2 34.2243 2.618385 0.0077 0.000572 30.8660 2.895255 3 2 1 2 30.8743 2.894494 0.0083 0.000760 rmse = 0.00003496762 A =15.9165(3) B =15.9165(3) C =7.1871(3) Alpha =90 Beta =90 Gamma =120 Volume = 1576.81(7)