****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050675 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.079 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.6942 9.190956 1 0 0 2 9.7044 9.181233 0.0102 0.009723 17.9628 4.955762 1 0 1 2 17.9661 4.954844 0.0033 0.000917 19.3966 4.591042 2 0 0 2 19.3984 4.590617 0.0018 0.000426 29.2354 3.060317 3 0 0 2 29.2345 3.060411 -0.0009 -0.000094 29.9553 2.988194 1 2 1 2 29.9444 2.989260 -0.0109 -0.001066 33.0410 2.715164 3 0 1 2 33.0399 2.715255 -0.0011 -0.000092 33.8739 2.650126 2 2 0 2 33.8704 2.650394 -0.0035 -0.000267 36.3078 2.477473 2 0 2 2 36.3086 2.477422 0.0008 0.000051 38.5591 2.337547 1 3 1 2 38.5676 2.337051 0.0085 0.000496 40.2334 2.243855 1 2 2 2 40.2233 2.244394 -0.0101 -0.000539 42.2986 2.138748 4 0 1 2 42.3050 2.138438 0.0064 0.000310 42.9794 2.106371 2 3 0 2 42.9805 2.106319 0.0011 0.000052 48.0099 1.896383 1 4 1 2 48.0033 1.896628 -0.0066 -0.000245 50.4521 1.810017 4 0 2 2 50.4567 1.809864 0.0046 0.000153 52.2062 1.753160 5 0 1 2 52.2141 1.752912 0.0079 0.000248 52.7880 1.735170 4 2 0 2 52.7906 1.735090 0.0026 0.000080 60.5351 1.530030 6 0 0 2 60.5274 1.530206 -0.0077 -0.000175 62.1218 1.494655 4 2 2 2 62.1230 1.494630 0.0012 0.000025 rmse = 0.00005843746 A = 10.6015(4) B = 10.6015(4) C = 5.8854(8) Alpha = 90. Beta = 90. Gamma = 120. Volume = 572.86(7)