****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050189 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.058 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.2210 5.162177 1 1 0 2 17.2276 5.160215 0.0066 0.001962 19.9062 4.469448 2 0 0 2 19.9088 4.468877 0.0026 0.000570 21.0759 4.223279 1 1 1 2 21.0758 4.223294 -0.0001 -0.000015 23.3433 3.816914 2 0 1 2 23.3337 3.818464 -0.0096 -0.001550 24.2595 3.674451 0 0 2 2 24.2560 3.674979 -0.0035 -0.000528 29.1303 3.068958 2 1 1 2 29.1254 3.069468 -0.0049 -0.000510 34.7951 2.580357 2 2 0 2 34.7986 2.580107 0.0035 0.000250 40.7876 2.213474 1 1 3 2 40.7928 2.213203 0.0052 0.000271 42.8512 2.111390 2 2 2 2 42.8457 2.111647 -0.0055 -0.000257 46.5790 1.950511 4 1 0 2 46.5824 1.950378 0.0034 0.000133 47.6492 1.909116 4 0 2 2 47.6461 1.909232 -0.0031 -0.000116 49.6275 1.837456 0 0 4 2 49.6265 1.837490 -0.0010 -0.000034 51.0104 1.790783 3 2 2 2 51.0160 1.790601 0.0056 0.000182 73.3832 1.290033 4 4 0 2 73.3818 1.290054 -0.0014 -0.000021 rmse = 0.00003981988 A = 10.3204(3) B = 10.3204(3) C = 7.3499(4) Alpha = 90. Beta = 90. Gamma = 120. Volume = 677.97(5)