****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050305 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.081 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.1417 7.992475 1 0 0 2 11.1513 7.985554 0.0096 0.006921 19.3135 4.611049 0 0 2 2 19.3150 4.610686 0.0015 0.000363 22.3226 3.993557 1 0 2 2 22.3262 3.992923 0.0036 0.000634 27.4185 3.259608 1 1 2 2 27.4137 3.260168 -0.0048 -0.000560 29.6484 3.018657 2 0 2 2 29.6518 3.018319 0.0034 0.000338 31.2361 2.868349 2 1 1 2 31.2343 2.868509 -0.0018 -0.000160 33.7293 2.661299 3 0 0 2 33.7221 2.661851 -0.0072 -0.000552 35.6011 2.525230 2 1 2 2 35.6002 2.525291 -0.0009 -0.000061 39.1221 2.305212 0 0 4 2 39.1198 2.305343 -0.0023 -0.000131 42.0014 2.153295 3 1 1 2 41.9962 2.153550 -0.0052 -0.000254 43.9534 2.061910 1 1 4 2 43.9527 2.061942 -0.0007 -0.000032 45.4783 1.996132 4 0 0 2 45.4721 1.996389 -0.0062 -0.000257 49.8050 1.832098 3 2 0 2 49.8075 1.832012 0.0025 0.000086 50.8377 1.797218 3 1 3 2 50.8467 1.796920 0.0090 0.000298 53.5414 1.712526 4 1 1 2 53.5495 1.712285 0.0081 0.000240 60.2325 1.537036 0 0 6 2 60.2386 1.536895 0.0061 0.000141 61.1596 1.515908 4 1 3 2 61.1587 1.515929 -0.0009 -0.000020 72.7799 1.299590 3 2 5 2 72.7701 1.299742 -0.0098 -0.000152 81.5292 1.180653 5 2 3 2 81.5314 1.180627 0.0022 0.000026 85.0294 1.140717 4 3 4 2 85.0211 1.140807 -0.0083 -0.000090 87.1509 1.118296 5 2 4 2 87.1589 1.118214 0.0080 0.000082 rmse = 0.00006840533 A =9.2209(3) B =9.2209(3) C =9.2214(6) Alpha =90 Beta =90 Gamma =120 Volume = 679.01(4)