****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R140802XrayPowderProfile Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.238 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 5.791815.899187 0 0 6 2 5.8121 15.841264 0.0203 0.057923 11.3732 7.939335 0 0 12 2 11.3996 7.920632 0.0264 0.018704 12.1157 7.444650 0 1 2 2 12.1246 7.439113 0.0089 0.005537 15.2282 5.905154 1 0 10 2 15.2332 5.903178 0.0050 0.001976 22.3550 4.015815 0 1 20 2 22.3361 4.019204 -0.0189 -0.003389 23.5556 3.811690 1 1 12 2 23.5545 3.811873 -0.0011 -0.000183 25.0438 3.586280 1 1 15 2 25.0495 3.585463 0.0057 0.000817 27.2877 3.293660 2 0 14 2 27.2912 3.293243 0.0035 0.000417 28.6806 3.135449 1 1 21 2 28.6775 3.135783 -0.0031 -0.000334 32.0058 2.814432 1 2 5 2 31.9944 2.815418 -0.0114 -0.000986 37.7831 2.393568 0 3 12 2 37.7875 2.393299 0.0044 0.000269 38.5966 2.344657 1 2 23 2 38.6013 2.344379 0.0047 0.000278 44.0490 2.064667 1 3 7 2 44.0483 2.064699 -0.0007 -0.000031 rmse = 0.00005399226 A =8.6972(8) B =8.6972(8) C =95.05(3) Alpha =90 Beta =90 Gamma =120 Volume = 6220(2)