****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070452 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.005 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.1104 8.745788 2 0 0 2 10.1092 8.746799 -0.0012 -0.001011 10.9391 8.084749 1 1 0 2 10.9461 8.079563 0.0070 0.005186 14.8021 5.981696 1 1 1 2 14.8062 5.980064 0.0041 0.001632 18.8211 4.712148 0 0 2 2 18.8141 4.713876 -0.0070 -0.001728 19.5454 4.539090 -3 1 1 2 19.5442 4.539360 -0.0012 -0.000270 21.9847 4.040552 2 2 0 2 21.9889 4.039781 0.0042 0.000771 26.1299 3.408091 -4 0 2 2 26.1364 3.407264 0.0065 0.000827 27.4443 3.247749 3 1 2 2 27.4472 3.247407 0.0029 0.000342 27.9176 3.193745 -5 1 1 2 27.9157 3.193963 -0.0019 -0.000217 28.3042 3.150988 -2 2 2 2 28.3021 3.151212 -0.0021 -0.000224 29.8651 2.989733 2 2 2 2 29.8620 2.990032 -0.0031 -0.000299 30.6476 2.915147 6 0 0 2 30.6427 2.915600 -0.0049 -0.000453 31.0562 2.877712 1 1 3 2 31.0565 2.877687 0.0003 0.000025 34.1115 2.626590 -3 3 1 2 34.1102 2.626683 -0.0013 -0.000094 36.8957 2.434498 -6 2 1 2 36.8962 2.434467 0.0005 0.000031 38.7483 2.322245 6 2 1 2 38.7508 2.322102 0.0025 0.000142 rmse = 0.00002467663 A =17.610(1) B =9.1093(9) C =9.4906(9) Alpha =90 Beta =96.600(8) Gamma =90 Volume = 1512.4(2)