****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070666 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.038 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.2976 8.551973 0 0 2 2 10.3156 8.537145 0.0180 0.014828 26.4016 3.368305 1 1 4 2 26.4170 3.366376 0.0154 0.001929 10.6102 8.301597 1 0 1 2 10.6248 8.290287 0.0146 0.011310 13.8957 6.350594 1 0 2 2 13.9084 6.344839 0.0127 0.005755 9.2684 9.495330 1 0 0 2 9.2804 9.483141 0.0120 0.012189 32.3229 2.764221 3 0 3 2 32.3324 2.763429 0.0095 0.000791 30.0783 2.964934 3 0 2 2 30.0842 2.964365 0.0059 0.000569 20.7495 4.269624 0 0 4 2 20.7547 4.268573 0.0052 0.001051 35.2614 2.540552 3 0 4 2 35.2646 2.540326 0.0032 0.000225 16.1354 5.475836 1 1 0 2 16.1376 5.475094 0.0022 0.000742 68.4534 1.368802 4 4 0 2 68.4550 1.368773 0.0016 0.000029 19.2041 4.608910 1 1 2 2 19.2048 4.608738 0.0007 0.000172 48.8320 1.862118 5 -1 4 2 48.8324 1.862105 0.0004 0.000013 67.9833 1.377112 1 1 12 2 67.9832 1.377114 -0.0001 -0.000002 27.7057 3.212867 1 0 5 2 27.7054 3.212897 -0.0003 -0.000030 24.3781 3.642682 2 0 3 2 24.3761 3.642981 -0.0020 -0.000299 19.3821 4.567065 2 0 1 2 19.3752 4.568677 -0.0069 -0.001612 18.6680 4.739773 2 0 0 2 18.6608 4.741570 -0.0072 -0.001797 45.9330 1.972571 4 -2 6 2 45.9256 1.972870 -0.0074 -0.000299 29.3953 3.032163 3 -1 3 2 29.3875 3.032953 -0.0078 -0.000789 24.7959 3.582336 2 1 0 2 24.7821 3.584290 -0.0138 -0.001954 25.3473 3.505759 3 -1 1 2 25.3320 3.507832 -0.0153 -0.002074 rmse = 0.00005229795 A =10.9502(5) B =10.9502(5) C =17.0743(9) Alpha =90 Beta =90 Gamma =120 Volume = 1773.0(2)