****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050100 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.010 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.8677 4.701822 0 0 1 2 18.8696 4.701348 0.0019 0.000474 18.9993 4.669534 -2 0 1 2 18.9921 4.671288 -0.0072 -0.001754 20.7029 4.288795 -1 1 1 2 20.7035 4.288662 0.0006 0.000132 22.2018 4.002394 0 2 0 2 22.2038 4.002032 0.0020 0.000362 25.3203 3.515887 1 1 1 2 25.3185 3.516129 -0.0018 -0.000242 25.5027 3.491143 -3 1 1 2 25.5037 3.491007 0.0010 0.000136 26.6588 3.342255 2 2 0 2 26.6613 3.341949 0.0025 0.000306 28.2906 3.153007 -4 0 1 2 28.2939 3.152650 0.0033 0.000358 29.2838 3.048254 0 2 1 2 29.2920 3.047422 0.0082 0.000832 34.3925 2.606127 1 3 0 2 34.3953 2.605923 0.0028 0.000204 36.3534 2.469887 -5 1 1 2 36.3549 2.469791 0.0015 0.000096 37.8129 2.377817 -1 1 2 2 37.8103 2.377976 -0.0026 -0.000159 38.2747 2.350176 0 0 2 2 38.2663 2.350674 -0.0084 -0.000498 38.5292 2.335232 -4 0 2 2 38.5221 2.335644 -0.0071 -0.000412 40.9080 2.204729 1 3 1 2 40.9114 2.204556 0.0034 0.000174 43.6941 2.070357 -5 1 2 2 43.7021 2.069996 0.0080 0.000361 45.2920 2.000943 0 4 0 2 45.2903 2.001016 -0.0017 -0.000073 46.3693 1.956922 2 0 2 2 46.3672 1.957006 -0.0021 -0.000084 46.7987 1.939959 -6 0 2 2 46.8047 1.939724 0.0060 0.000234 47.3836 1.917362 -6 2 1 2 47.3853 1.917298 0.0017 0.000064 47.8327 1.900400 2 4 0 2 47.8285 1.900556 -0.0042 -0.000156 48.7040 1.868413 3 3 1 2 48.7059 1.868345 0.0019 0.000067 53.1415 1.722347 3 1 2 2 53.1419 1.722334 0.0004 0.000013 57.7897 1.594355 -5 1 3 2 57.7825 1.594537 -0.0072 -0.000183 58.0791 1.587096 1 5 0 2 58.0792 1.587095 0.0001 0.000001 63.9457 1.454881 7 3 0 2 63.9471 1.454852 0.0014 0.000029 65.9133 1.416130 5 1 2 2 65.9050 1.416287 -0.0083 -0.000158 70.5490 1.333991 0 6 0 2 70.5478 1.334011 -0.0012 -0.000019 71.5689 1.317464 2 2 3 2 71.5791 1.317302 0.0102 0.000162 74.3470 1.274954 -9 3 1 2 74.3461 1.274968 -0.0009 -0.000014 rmse = 0.00005335362 A = 13.1264(5) B = 8.0040(3) C = 5.0795(2) Alpha = 90. Beta = 112.248(3) Gamma = 90. Volume = 493.94(3)