****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050241 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.024 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 22.0571 4.030910 1 0 1 2 22.0683 4.028879 0.0112 0.002032 24.0946 3.694122 0 1 2 2 24.1017 3.693046 0.0071 0.001076 30.9974 2.884778 1 0 4 2 30.9992 2.884612 0.0018 0.000166 33.5984 2.667003 0 0 6 2 33.5960 2.667189 -0.0024 -0.000185 35.3645 2.537664 0 1 5 2 35.3686 2.537380 0.0041 0.000284 37.4086 2.403473 1 1 0 2 37.4083 2.403489 -0.0003 -0.000016 41.1815 2.191440 1 1 3 2 41.1837 2.191329 0.0022 0.000111 43.8442 2.064254 0 2 1 2 43.8477 2.064096 0.0035 0.000158 44.9911 2.014232 2 0 2 2 44.9862 2.014439 -0.0049 -0.000207 49.3396 1.846317 0 2 4 2 49.3337 1.846523 -0.0059 -0.000206 50.6048 1.803061 0 1 8 2 50.6057 1.803032 0.0009 0.000029 51.1458 1.785243 1 1 6 2 51.1381 1.785494 -0.0077 -0.000250 58.9528 1.565982 3 -1 1 2 58.9561 1.565902 0.0033 0.000080 59.8872 1.543752 -1 3 2 2 59.8815 1.543886 -0.0057 -0.000133 63.5056 1.464195 3 -1 4 2 63.5015 1.464279 -0.0041 -0.000085 64.5789 1.442418 2 0 8 2 64.5845 1.442306 0.0056 0.000112 65.2436 1.429316 2 -1 9 2 65.2361 1.429462 -0.0075 -0.000145 66.1305 1.412274 -1 3 5 2 66.1425 1.412047 0.0120 0.000227 67.4600 1.387627 3 0 0 2 67.4585 1.387655 -0.0015 -0.000028 70.5902 1.333548 0 0 12 2 70.5874 1.333594 -0.0028 -0.000046 74.7811 1.268831 0 2 10 2 74.7908 1.268690 0.0097 0.000141 77.0772 1.236647 1 2 8 2 77.0719 1.236719 -0.0053 -0.000072 rmse = 0.00007143251 A =4.8070(2) B =4.8070(2) C =16.0031(7) Alpha =90 Beta =90 Gamma =120 Volume = 320.24(2)