****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050614 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.027 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.4853 3.636517 2 2 1 2 24.4807 3.637192 -0.0046 -0.000675 26.4922 3.365126 1 2 2 2 26.4870 3.365782 -0.0052 -0.000655 28.0907 3.176973 2 0 2 2 28.0940 3.176604 0.0033 0.000369 28.8967 3.090082 -1 4 1 2 28.9002 3.089716 0.0035 0.000365 30.6007 2.921627 -4 0 2 2 30.6006 2.921632 -0.0001 -0.000006 31.9107 2.804510 0 2 3 2 31.9080 2.804739 -0.0027 -0.000229 32.1070 2.787795 -4 2 1 2 32.1134 2.787256 0.0064 0.000539 33.2716 2.692747 0 4 2 2 33.2800 2.692084 0.0084 0.000663 34.9739 2.565378 -3 4 1 2 34.9639 2.566091 -0.0100 -0.000713 rmse = 0.00005959776 A =12.297(2) B =13.211(3) C =9.798(3) Alpha =90 Beta =108.47(3) Gamma =90 Volume = 1509.9(4)