****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060443 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.080 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 30.1860 2.965907 4 0 0 2 30.1859 2.965918 -0.0001 -0.000011 33.8414 2.652673 4 2 0 2 33.8398 2.652798 -0.0016 -0.000125 35.5394 2.529441 3 3 2 2 35.5408 2.529343 0.0014 0.000098 37.1705 2.421865 4 2 2 2 37.1737 2.421662 0.0032 0.000203 38.7468 2.326684 4 3 1 2 38.7473 2.326657 0.0005 0.000026 41.7418 2.166081 5 2 1 2 41.7434 2.166000 0.0016 0.000081 43.1816 2.096999 4 4 0 2 43.1768 2.097221 -0.0048 -0.000222 47.2651 1.924599 6 1 1 2 47.2666 1.924542 0.0015 0.000058 48.5764 1.875580 6 2 0 2 48.5700 1.875811 -0.0064 -0.000232 53.5454 1.712389 4 4 4 2 53.5459 1.712374 0.0005 0.000016 55.9142 1.645221 6 4 0 2 55.9152 1.645195 0.0010 0.000026 58.2192 1.585361 6 4 2 2 58.2196 1.585350 0.0004 0.000011 62.6635 1.483034 8 0 0 2 62.6670 1.482959 0.0035 0.000075 71.0896 1.326309 8 4 0 2 71.0840 1.326399 -0.0056 -0.000090 73.1128 1.294476 8 4 2 2 73.1156 1.294433 0.0028 0.000043 75.1233 1.264703 6 6 4 2 75.1255 1.264672 0.0022 0.000032 80.0679 1.198496 8 5 3 2 80.0747 1.198412 0.0068 0.000084 83.0135 1.163242 10 2 0 2 83.0059 1.163329 -0.0076 -0.000087 88.8205 1.101516 8 6 4 2 88.8207 1.101514 0.0002 0.000002 rmse = 0.00004809704 A = 11.8636(1) B = 11.8636(1) C = 11.8636(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1669.77(6)