****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050230 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.026 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 7.741111.448840 1 0 1 2 7.7545 11.428960 0.0134 0.019880 12.4343 7.127248 1 1 0 2 12.4363 7.126078 0.0020 0.001170 13.7463 6.448538 1 0 4 2 13.7411 6.450993 -0.0052 -0.002455 14.6658 6.045533 0 2 1 2 14.6624 6.046946 -0.0034 -0.001413 15.5232 5.712943 2 0 2 2 15.5190 5.714480 -0.0042 -0.001537 16.3189 5.435694 0 1 5 2 16.3212 5.434947 0.0023 0.000747 17.5921 5.044486 0 0 6 2 17.5920 5.044504 -0.0001 -0.000018 20.5615 4.321291 2 0 5 2 20.5605 4.321505 -0.0010 -0.000214 22.3955 3.970984 2 1 4 2 22.3951 3.971055 -0.0004 -0.000071 23.3506 3.810499 3 0 3 2 23.3558 3.809653 0.0052 0.000845 25.1546 3.540884 0 2 7 2 25.1524 3.541191 -0.0022 -0.000308 26.2035 3.401338 1 3 1 2 26.2017 3.401570 -0.0018 -0.000232 27.6563 3.225709 2 0 8 2 27.6582 3.225497 0.0019 0.000213 28.1370 3.171633 2 1 7 2 28.1408 3.171217 0.0038 0.000416 29.9892 2.979662 3 1 5 2 29.9879 2.979788 -0.0013 -0.000126 31.3064 2.857130 4 0 4 2 31.3052 2.857240 -0.0012 -0.000110 32.9596 2.717388 0 2 10 2 32.9585 2.717474 -0.0011 -0.000085 38.7159 2.325316 2 4 1 2 38.7099 2.325660 -0.0060 -0.000345 41.8081 2.160095 4 0 10 2 41.7948 2.160752 -0.0133 -0.000658 45.6720 1.985826 4 2 8 2 45.6792 1.985528 0.0072 0.000298 46.7958 1.940695 3 3 9 2 46.8087 1.940191 0.0129 0.000504 47.7173 1.905325 6 0 6 2 47.7306 1.904827 0.0133 0.000499 51.2743 1.781122 4 4 0 2 51.2620 1.781519 -0.0123 -0.000398 54.6120 1.679838 4 4 6 2 54.6119 1.679840 -0.0001 -0.000002 57.0883 1.612681 4 0 16 2 57.0857 1.612748 -0.0026 -0.000068 rmse = 0.00006273156 A =14.2522(8) B =14.2522(8) C =30.267(3) Alpha =90 Beta =90 Gamma =120 Volume = 5324.3(0)