****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.046 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.9150 9.962160 0 0 2 2 8.9207 9.955725 0.0057 0.006435 17.8460 4.978816 0 0 4 2 17.8494 4.977863 0.0034 0.000954 25.5439 3.490475 -1 1 4 2 25.5438 3.490486 -0.0001 -0.000011 26.8864 3.318859 0 0 6 2 26.8887 3.318575 0.0023 0.000284 27.8026 3.211355 1 1 4 2 27.8026 3.211354 0.0000 0.000002 29.0155 3.079602 2 0 4 2 29.0155 3.079602 0.0000 0.000000 32.1422 2.786376 -1 1 6 2 32.1423 2.786371 0.0001 0.000004 36.1033 2.488842 0 0 8 2 36.1020 2.488931 -0.0013 -0.000090 45.5653 1.991072 0 0 10 2 45.5635 1.991145 -0.0018 -0.000073 76.5266 1.244472 0 0 16 2 76.5271 1.244466 0.0005 0.000007 rmse = 0.00001398640 A =9.051(2) B =5.2259(8) C =20.1895(7) Alpha =90 Beta =99.52(1) Gamma =90 Volume = 941.8(0)