****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060113 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.040 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 45.8770 1.978031 0 3 3 2 45.8677 1.978412 -0.0093 -0.000381 30.1346 2.967037 2 0 2 2 30.1286 2.967618 -0.0060 -0.000581 24.4050 3.650228 1 1 0 2 24.4021 3.650649 -0.0029 -0.000421 28.7277 3.109269 0 2 1 2 28.7253 3.109527 -0.0024 -0.000259 61.3121 1.511600 0 2 10 2 61.3107 1.511632 -0.0014 -0.000032 29.0080 3.079817 1 1 3 2 29.0066 3.079958 -0.0014 -0.000141 14.9540 5.935352 1 0 1 2 14.9543 5.935237 0.0003 0.000115 17.4293 5.095633 0 1 2 2 17.4298 5.095490 0.0005 0.000143 15.4700 5.738002 0 0 3 2 15.4726 5.737031 0.0026 0.000971 35.2336 2.547957 0 2 4 2 35.2366 2.547745 0.0030 0.000212 49.9531 1.825624 2 2 0 2 49.9618 1.825324 0.0087 0.000299 31.1849 2.869331 0 0 6 2 31.1940 2.868515 0.0091 0.000816 rmse = 0.00005284895 A =7.3013(5) B =7.3013(5) C =17.211(1) Alpha =90 Beta =90 Gamma =120 Volume = 794.6(1)