****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050339 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.058 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.9580 8.927100 0 2 0 2 9.9692 8.917051 0.0112 0.010048 10.7811 8.243632 2 1 0 2 10.7943 8.233554 0.0132 0.010078 18.2120 4.882581 1 1 1 2 18.2200 4.880459 0.0080 0.002123 21.6201 4.117922 4 2 0 2 21.6262 4.116777 0.0061 0.001145 23.0864 3.858927 1 3 1 2 23.0835 3.859411 -0.0029 -0.000484 24.5420 3.632706 2 3 1 2 24.5525 3.631166 0.0105 0.001540 27.5257 3.244498 4 2 1 2 27.5178 3.245416 -0.0079 -0.000918 27.7798 3.215333 4 4 0 2 27.7808 3.215221 0.0010 0.000113 29.3268 3.048811 6 1 0 2 29.3303 3.048450 0.0035 0.000361 31.1572 2.873413 5 2 1 2 31.1495 2.874109 -0.0077 -0.000697 31.8120 2.815638 2 5 1 2 31.8132 2.815535 0.0012 0.000103 32.6668 2.743754 6 3 0 2 32.6575 2.744518 -0.0093 -0.000763 33.1634 2.703722 5 3 1 2 33.1611 2.703903 -0.0023 -0.000180 35.4014 2.537476 2 0 2 2 35.4071 2.537078 0.0057 0.000399 42.0501 2.149804 5 0 2 2 42.0422 2.150192 -0.0079 -0.000389 45.7046 1.985824 6 6 1 2 45.7052 1.985798 0.0006 0.000027 57.0933 1.613394 9 6 1 2 57.0934 1.613391 0.0001 0.000004 58.5267 1.577209 0 5 3 2 58.5303 1.577119 0.0036 0.000090 62.4940 1.486182 0 12 0 2 62.4943 1.486175 0.0003 0.000007 66.0770 1.413937 11 6 1 2 66.0801 1.413877 0.0031 0.000060 77.8153 1.227202 3 10 3 2 77.8129 1.227234 -0.0024 -0.000032 rmse = 0.00004437342 A = 18.5639(9) B = 17.8341(8) C = 5.2750(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1746.4(1)