****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040096 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.068 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 25.6383 3.480784 0 1 2 2 25.6375 3.480897 -0.0008 -0.000113 35.2087 2.551646 1 0 4 2 35.2095 2.551590 0.0008 0.000056 37.8401 2.379712 1 1 0 2 37.8340 2.380082 -0.0061 -0.000369 43.4070 2.086060 1 1 3 2 43.4099 2.085927 0.0029 0.000132 46.2318 1.964772 2 0 2 2 46.2332 1.964715 0.0014 0.000056 52.6114 1.740245 0 2 4 2 52.6048 1.740448 -0.0066 -0.000203 57.5545 1.601799 1 1 6 2 57.5524 1.601853 -0.0021 -0.000054 59.7854 1.547177 2 1 1 2 59.7909 1.547048 0.0055 0.000129 61.3525 1.511316 0 1 8 2 61.3555 1.511249 0.0030 0.000067 66.5665 1.404900 2 1 4 2 66.5666 1.404897 0.0001 0.000003 68.2572 1.374126 3 0 0 2 68.2564 1.374141 -0.0008 -0.000014 70.4656 1.336331 1 2 5 2 70.4636 1.336364 -0.0020 -0.000033 74.3405 1.275908 2 0 8 2 74.3482 1.275795 0.0077 0.000113 76.9251 1.239315 1 0 10 2 76.9224 1.239351 -0.0027 -0.000037 80.7416 1.190029 2 2 0 2 80.7406 1.190041 -0.0010 -0.000012 84.3960 1.147524 2 2 3 2 84.3963 1.147521 0.0003 0.000004 89.0420 1.099228 0 2 10 2 89.0398 1.099250 -0.0022 -0.000022 rmse = 0.00004661438 A = 4.76016(8) B = 4.76016(8) C = 12.9946(3) Alpha = 90. Beta = 90. Gamma = 120. Volume = 254.999(9)