****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050501 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.038 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.9030 4.960857 1 0 1 2 17.9083 4.959385 0.0053 0.001472 27.4925 3.246006 1 1 2 2 27.4977 3.245404 0.0052 0.000601 29.5080 3.028432 0 0 4 2 29.5056 3.028671 -0.0024 -0.000239 32.9604 2.718316 2 0 0 2 32.9661 2.717863 0.0057 0.000454 37.7518 2.383246 2 1 1 2 37.7489 2.383420 -0.0029 -0.000174 40.7799 2.212830 1 0 5 2 40.7759 2.213040 -0.0040 -0.000210 43.4547 2.082498 1 2 3 2 43.4506 2.082684 -0.0041 -0.000186 44.7997 2.022997 2 0 4 2 44.8041 2.022806 0.0044 0.000191 47.2962 1.921785 2 2 0 2 47.2953 1.921819 -0.0009 -0.000034 51.0891 1.787550 1 1 6 2 51.0910 1.787489 0.0019 0.000061 56.7221 1.622549 2 2 4 2 56.7163 1.622702 -0.0058 -0.000153 69.0929 1.358995 4 0 0 2 69.0966 1.358931 0.0037 0.000064 71.2656 1.322780 2 0 8 2 71.2610 1.322855 -0.0046 -0.000074 72.1352 1.308951 3 1 6 2 72.1410 1.308860 0.0058 0.000090 76.8480 1.239955 4 0 4 2 76.8560 1.239846 0.0080 0.000109 78.6994 1.215345 2 4 0 2 78.6901 1.215465 -0.0093 -0.000120 83.6570 1.155439 1 1 10 2 83.6573 1.155435 0.0003 0.000004 rmse = 0.00006323798 A =5.4357(2) B =5.4357(2) C =12.1147(4) Alpha =90 Beta =90 Gamma =90 Volume = 357.95(2)