****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040001 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.052 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.8578 4.265852 2 2 0 2 20.8624 4.264916 0.0046 0.000936 29.6431 3.016323 4 0 0 2 29.6488 3.015751 0.0057 0.000572 33.2347 2.697593 4 2 0 2 33.2375 2.697370 0.0028 0.000223 34.9130 2.571470 3 3 2 2 34.9078 2.571841 -0.0052 -0.000371 36.5065 2.462639 4 2 2 2 36.5109 2.462351 0.0044 0.000288 38.0585 2.365569 4 3 1 2 38.0555 2.365750 -0.0030 -0.000181 40.9981 2.202269 5 2 1 2 40.9957 2.202393 -0.0024 -0.000124 46.4090 1.957029 6 1 1 2 46.4128 1.956878 0.0038 0.000151 47.6868 1.907470 6 2 0 2 47.6906 1.907329 0.0038 0.000142 54.8862 1.672833 6 4 0 2 54.8860 1.672838 -0.0002 -0.000004 57.1412 1.611997 6 4 2 2 57.1416 1.611987 0.0004 0.000010 61.4996 1.507694 8 0 0 2 61.4914 1.507876 -0.0082 -0.000182 69.7025 1.348825 8 4 0 2 69.7108 1.348685 0.0083 0.000140 71.6931 1.316160 8 4 2 2 71.6917 1.316182 -0.0014 -0.000022 73.6600 1.285774 6 6 4 2 73.6502 1.285921 -0.0098 -0.000147 86.9549 1.120018 8 6 4 2 86.9545 1.120022 -0.0004 -0.000004 88.8199 1.101246 10 4 2 2 88.8249 1.101197 0.0050 0.000049 rmse = 0.00006123694 A = 12.0630(2) B = 12.0630(2) C = 12.0630(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1755.36(9)