****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060032 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.120 Number of iterations = 1 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.3759 7.854682 1 0 0 2 11.3934 7.842556 0.0175 0.012126 12.8871 6.928127 0 0 1 2 12.9012 6.920540 0.0141 0.007587 13.2011 6.762518 -1 0 1 2 13.2101 6.757890 0.0090 0.004628 20.4182 4.371419 1 0 1 2 20.4278 4.369368 0.0096 0.002051 21.2964 4.192073 -1 1 0 2 21.2971 4.191946 0.0007 0.000128 22.7810 3.920679 2 0 0 2 22.7775 3.921278 -0.0035 -0.000599 23.5156 3.799207 -1 0 2 2 23.5178 3.798860 0.0022 0.000347 25.8342 3.461652 0 0 2 2 25.8446 3.460270 0.0104 0.001382 26.4713 3.379386 -2 0 2 2 26.4748 3.378945 0.0035 0.000440 27.7496 3.225870 -2 1 1 2 27.7473 3.226136 -0.0023 -0.000266 29.1311 3.075319 -2 1 0 2 29.1320 3.075221 0.0009 0.000098 30.5886 2.931445 2 0 1 2 30.5924 2.931088 0.0038 0.000357 31.2746 2.868442 -3 0 1 2 31.2675 2.869078 -0.0071 -0.000636 44.2319 2.051293 -3 1 3 2 44.2327 2.051259 0.0008 0.000034 46.3956 1.960291 4 0 0 2 46.3869 1.960639 -0.0087 -0.000348 46.8690 1.941537 -4 0 3 2 46.8572 1.942000 -0.0118 -0.000463 47.9604 1.899761 -2 0 4 2 47.9692 1.899430 0.0088 0.000330 51.6002 1.773664 -2 -1 4 2 51.6006 1.773653 0.0004 0.000012 53.8812 1.703668 2 0 3 2 53.8700 1.703998 -0.0112 -0.000330 54.3932 1.688799 0 -2 3 2 54.3931 1.688803 -0.0001 -0.000004 55.6495 1.653529 -5 0 3 2 55.6508 1.653493 0.0013 0.000036 63.5293 1.465697 4 0 2 2 63.5367 1.465544 0.0074 0.000153 69.6146 1.351473 -5 0 5 2 69.6084 1.351578 -0.0062 -0.000105 70.0478 1.344157 -6 0 4 2 70.0558 1.344023 0.0080 0.000134 rmse = 0.00007386441 A =8.6139(5) B =4.964(6) C =7.6012(6) Alpha =89.97(3) Beta =114.432(4) Gamma =89.95(7) Volume = 295.9(0)