****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050357 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.054 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 22.0672 4.034473 1 0 1 2 22.0709 4.033795 0.0037 0.000679 24.0901 3.699316 0 1 2 2 24.0977 3.698171 0.0076 0.001145 30.9660 2.890350 1 0 4 2 30.9741 2.889609 0.0081 0.000741 33.5598 2.672291 0 0 6 2 33.5475 2.673248 -0.0123 -0.000956 35.3346 2.541822 0 1 5 2 35.3308 2.542085 -0.0038 -0.000264 37.3920 2.406353 1 1 0 2 37.3936 2.406251 0.0016 0.000102 41.1584 2.194138 1 1 3 2 41.1560 2.194261 -0.0024 -0.000124 43.8329 2.066096 0 2 1 2 43.8238 2.066506 -0.0091 -0.000410 44.9585 2.016886 2 0 2 2 44.9582 2.016897 -0.0003 -0.000011 49.2811 1.849422 0 2 4 2 49.2906 1.849086 0.0095 0.000336 58.9157 1.567603 3 -1 1 2 58.9109 1.567718 -0.0048 -0.000116 59.8383 1.545596 -1 3 2 2 59.8328 1.545724 -0.0055 -0.000128 63.4517 1.465926 3 -1 4 2 63.4393 1.466182 -0.0124 -0.000256 66.0678 1.414028 -1 3 5 2 66.0704 1.413978 0.0026 0.000050 67.3821 1.389585 3 0 0 2 67.4005 1.389249 0.0184 0.000335 72.8430 1.298203 2 1 7 2 72.8502 1.298093 0.0072 0.000110 76.9574 1.238679 1 2 8 2 76.9580 1.238670 0.0006 0.000009 87.8781 1.110627 1 3 4 2 87.8711 1.110697 -0.0070 -0.000070 rmse = 0.00009918819 A = 4.8125(2) B = 4.8125(2) C = 16.039(3) Alpha = 90. Beta = 90. Gamma = 120. Volume = 321.70(4)