****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050044 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.079 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 16.3998 5.426570 -1 0 1 2 16.4095 5.423372 0.0097 0.003198 17.5101 5.083340 1 1 0 2 17.5141 5.082174 0.0040 0.001166 17.9679 4.954270 0 1 1 2 17.9726 4.952967 0.0047 0.001304 23.7196 3.760325 1 1 1 2 23.7210 3.760112 0.0014 0.000213 23.9942 3.717767 0 2 0 2 23.9876 3.718777 -0.0066 -0.001011 25.6500 3.480661 2 0 0 2 25.6524 3.480341 0.0024 0.000320 27.2383 3.280608 1 2 0 2 27.2433 3.280018 0.0050 0.000590 28.3669 3.152235 2 1 0 2 28.3664 3.152284 -0.0005 -0.000049 28.9447 3.090438 -2 1 1 2 28.9397 3.090960 -0.0050 -0.000522 29.5209 3.031254 0 1 2 2 29.5194 3.031410 -0.0015 -0.000156 29.7859 3.004814 -1 1 2 2 29.7930 3.004116 0.0071 0.000699 33.0867 2.711482 -2 0 2 2 33.0842 2.711686 -0.0025 -0.000203 34.5750 2.597828 1 1 2 2 34.5674 2.598386 -0.0076 -0.000558 35.2734 2.547860 -2 1 2 2 35.2765 2.547640 0.0031 0.000220 38.2838 2.353736 -3 0 1 2 38.2791 2.354012 -0.0047 -0.000276 38.8145 2.322702 0 3 1 2 38.8172 2.322545 0.0027 0.000156 43.3018 2.091388 2 1 2 2 43.3073 2.091136 0.0055 0.000253 45.3210 2.002629 -2 3 1 2 45.3156 2.002853 -0.0054 -0.000225 47.8671 1.901703 0 2 3 2 47.8643 1.901808 -0.0028 -0.000105 57.0354 1.615436 -3 3 2 2 57.0387 1.615350 0.0033 0.000085 69.2230 1.357461 0 5 2 2 69.2230 1.357461 0.0000 0.000000 rmse = 0.00003889480 A = 7.1281(5) B = 7.4375(3) C = 6.7990(5) Alpha = 90. Beta = 102.445(6) Gamma = 90. Volume = 351.99(3)