****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040070 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.055 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 23.1178 3.853303 0 1 2 2 23.1218 3.852645 0.0040 0.000659 29.4756 3.033457 1 0 4 2 29.4728 3.033741 -0.0028 -0.000284 31.5084 2.841887 0 0 6 2 31.5115 2.841612 0.0031 0.000275 36.0444 2.493419 1 1 0 2 36.0433 2.493492 -0.0011 -0.000073 39.4789 2.283747 1 1 3 2 39.4854 2.283385 0.0065 0.000362 43.2383 2.093236 2 0 2 2 43.2367 2.093312 -0.0016 -0.000076 47.1985 1.926213 0 2 4 2 47.1957 1.926322 -0.0028 -0.000109 47.5940 1.911107 0 1 8 2 47.5921 1.911180 -0.0019 -0.000073 48.5901 1.874186 1 1 6 2 48.5890 1.874227 -0.0011 -0.000041 56.6494 1.624921 2 1 1 2 56.6486 1.624943 -0.0008 -0.000022 57.4853 1.603241 1 2 2 2 57.4851 1.603246 -0.0002 -0.000004 60.7623 1.524304 2 1 4 2 60.7577 1.524408 -0.0046 -0.000104 61.0984 1.516714 2 0 8 2 61.0914 1.516871 -0.0070 -0.000156 61.4618 1.508607 1 1 9 2 61.4691 1.508444 0.0073 0.000163 63.1453 1.472342 1 2 5 2 63.1443 1.472362 -0.0010 -0.000020 64.7471 1.439701 3 0 0 2 64.7513 1.439618 0.0042 0.000083 65.7145 1.420811 0 0 12 2 65.7148 1.420806 0.0003 0.000005 69.2835 1.356020 2 1 7 2 69.2844 1.356004 0.0009 0.000015 70.3447 1.338124 0 2 10 2 70.3430 1.338152 -0.0017 -0.000029 72.9853 1.296047 1 2 8 2 72.9938 1.295918 0.0085 0.000129 77.2761 1.234384 1 1 12 2 77.2699 1.234467 -0.0062 -0.000083 81.6292 1.179156 2 1 10 2 81.6347 1.179091 0.0055 0.000066 83.8813 1.153114 1 3 4 2 83.8767 1.153165 -0.0046 -0.000051 rmse = 0.00005540147 A = 4.9869(1) B = 4.9869(1) C = 17.0496(5) Alpha = 90. Beta = 90. Gamma = 120. Volume = 367.21(1)