****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060292 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.004 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 32.3475 2.765644 -2 0 6 2 32.3406 2.766218 -0.0069 -0.000574 38.5637 2.332894 0 2 4 2 38.5591 2.333159 -0.0046 -0.000265 42.6582 2.117949 2 2 3 2 42.6550 2.118101 -0.0032 -0.000152 45.6943 1.984023 3 1 5 2 45.6923 1.984106 -0.0020 -0.000083 53.7818 1.703174 3 1 7 2 53.7814 1.703185 -0.0004 -0.000011 30.1287 2.964099 0 0 6 2 30.1295 2.964021 0.0008 0.000078 19.9568 4.446254 0 0 4 2 19.9578 4.446032 0.0010 0.000222 39.9948 2.252647 -4 0 4 2 39.9970 2.252528 0.0022 0.000119 36.5127 2.459107 3 1 2 2 36.5153 2.458935 0.0026 0.000172 28.9593 3.081093 1 1 4 2 28.9644 3.080561 0.0051 0.000533 45.0089 2.012633 0 2 6 2 45.0152 2.012366 0.0063 0.000267 rmse = 0.00004281999 A =9.473(1) B =5.4818(6) C =18.165(2) Alpha =90 Beta =101.755(7) Gamma =90 Volume = 923.5(0)