****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060077 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.125 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 26.9794 3.317203 2 2 0 2 26.9873 3.316247 0.0079 0.000956 49.1813 1.855479 1 1 3 2 49.1862 1.855305 0.0049 0.000174 46.0900 1.972812 2 2 2 2 46.0919 1.972733 0.0019 0.000078 24.6788 3.622555 -1 3 1 2 24.6803 3.622332 0.0015 0.000223 57.8571 1.595571 -4 2 4 2 57.8586 1.595533 0.0015 0.000038 29.9304 2.995144 1 3 1 2 29.9305 2.995131 0.0001 0.000013 23.6374 3.780595 1 3 0 2 23.6375 3.780578 0.0001 0.000017 61.9789 1.498767 2 8 0 2 61.9790 1.498765 0.0001 0.000002 41.0459 2.203579 1 5 1 2 41.0457 2.203592 -0.0002 -0.000013 25.2209 3.545518 -2 2 1 2 25.2203 3.545607 -0.0006 -0.000089 23.1838 3.853929 2 0 0 2 23.1813 3.854336 -0.0025 -0.000406 32.4052 2.770941 -1 3 2 2 32.4017 2.771238 -0.0035 -0.000296 58.8884 1.570003 0 2 4 2 58.8846 1.570095 -0.0038 -0.000092 35.7160 2.520398 3 1 0 2 35.7088 2.520891 -0.0072 -0.000494 rmse = 0.00003689811 A =8.5832(7) B =13.0143(6) C =7.2058(3) Alpha =90 Beta =116.089(4) Gamma =90 Volume = 722.91(5)