****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070633 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.028 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.6302 3.615512 0 -2 2 2 24.6314 3.615343 0.0012 0.000169 30.9611 2.888458 3 -3 1 2 30.9563 2.888898 -0.0048 -0.000440 33.3736 2.684789 3 -1 1 2 33.3748 2.684699 0.0012 0.000091 34.1830 2.622995 -3 2 2 2 34.1884 2.622593 0.0054 0.000402 37.2949 2.410802 0 -3 3 2 37.3041 2.410229 0.0092 0.000573 44.3990 2.039905 -2 0 4 2 44.3903 2.040287 -0.0087 -0.000382 44.5231 2.034504 2 -5 1 2 44.5203 2.034625 -0.0028 -0.000121 44.8028 2.022442 4 -1 1 2 44.8028 2.022440 0.0000 0.000002 45.7781 1.981570 -5 3 1 2 45.7766 1.981633 -0.0015 -0.000062 47.2520 1.923103 -2 1 4 2 47.2538 1.923034 0.0018 0.000069 47.3737 1.918443 -2 5 0 2 47.3715 1.918528 -0.0022 -0.000085 48.6495 1.871044 -4 4 2 2 48.6507 1.871001 0.0012 0.000043 52.5806 1.739961 5 -4 2 2 52.5814 1.739938 0.0008 0.000023 64.9403 1.435341 -4 5 3 2 64.9417 1.435313 0.0014 0.000028 rmse = 0.00005106308 A =10.0181(8) B =10.4009(8) C =8.6435(8) Alpha =106.472(6) Beta =95.98(1) Gamma =124.39(1) Volume = 671.8(1)