****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040016 Symmetry constraint is: MONOCLINIC3 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.044 Number of iterations = 4 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.9761 7.410593 0 0 1 2 11.9661 7.416816 -0.0100 -0.006223 18.2981 4.855887 0 -2 1 2 18.2995 4.855524 0.0014 0.000363 22.2904 3.992680 1 0 1 2 22.2928 3.992249 0.0024 0.000431 24.0297 3.706952 0 0 2 2 24.0201 3.708408 -0.0096 -0.001456 25.0280 3.561050 0 -2 2 2 25.0185 3.562378 -0.0095 -0.001329 25.5973 3.482990 1 1 1 2 25.5950 3.483302 -0.0023 -0.000311 29.6085 3.018932 1 -1 2 2 29.6087 3.018909 0.0002 0.000022 30.6419 2.919287 1 0 2 2 30.6338 2.920043 -0.0081 -0.000757 31.4443 2.846494 1 -2 2 2 31.4371 2.847132 -0.0072 -0.000637 32.4057 2.764093 1 -3 1 2 32.4063 2.764043 0.0006 0.000050 33.5342 2.673489 1 3 0 2 33.5384 2.673162 0.0042 0.000326 34.2768 2.617174 1 1 2 2 34.2812 2.616849 0.0044 0.000325 35.7204 2.514514 1 -3 2 2 35.7250 2.514201 0.0046 0.000313 38.7822 2.322528 1 3 1 2 38.7784 2.322749 -0.0038 -0.000221 39.1529 2.301363 2 1 0 2 39.1574 2.301107 0.0045 0.000257 39.4479 2.284811 1 -1 3 2 39.4461 2.284911 -0.0018 -0.000100 42.0097 2.151068 2 1 1 2 42.0088 2.151112 -0.0009 -0.000044 42.8254 2.111924 0 -4 3 2 42.8301 2.111705 0.0047 0.000219 44.7200 2.026663 2 -1 2 2 44.7152 2.026868 -0.0048 -0.000205 44.9600 2.016390 1 1 3 2 44.9647 2.016191 0.0047 0.000199 46.7176 1.944471 2 -3 1 2 46.7270 1.944100 0.0094 0.000372 48.3583 1.882202 1 -5 1 2 48.3608 1.882110 0.0025 0.000092 49.1954 1.852087 1 -5 2 2 49.1888 1.852321 -0.0066 -0.000234 57.1633 1.611207 1 3 3 2 57.1659 1.611141 0.0026 0.000066 67.1359 1.393899 3 -3 2 2 67.1381 1.393858 0.0022 0.000041 75.0857 1.264718 3 4 1 2 75.0810 1.264786 -0.0047 -0.000067 rmse = 0.00004858982 A = 4.7370(2) B = 10.2789(6) C = 7.8481(6) Alpha = 109.085(5) Beta = 90. Gamma = 90. Volume = 361.13(3)