****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050401 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.009 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.8829 8.116226 1 0 0 2 10.8878 8.112578 0.0049 0.003648 16.8872 5.243107 1 0 1 2 16.8792 5.245561 -0.0080 -0.002454 22.9428 3.871628 1 1 1 2 22.9459 3.871107 0.0031 0.000521 25.8824 3.438338 0 0 2 2 25.8834 3.438212 0.0010 0.000126 28.1614 3.165138 1 0 2 2 28.1568 3.165645 -0.0046 -0.000506 29.0944 3.065757 1 2 0 2 29.0895 3.066266 -0.0049 -0.000509 31.9280 2.799918 1 2 1 2 31.9216 2.800464 -0.0064 -0.000547 32.2526 2.772483 1 1 2 2 32.2629 2.771624 0.0103 0.000859 33.0951 2.703823 3 0 0 2 33.0904 2.704193 -0.0047 -0.000370 34.1484 2.622817 2 0 2 2 34.1489 2.622780 0.0005 0.000037 39.3395 2.287929 1 2 2 2 39.3307 2.288422 -0.0088 -0.000493 40.0331 2.249883 3 1 0 2 40.0305 2.250024 -0.0026 -0.000142 43.9337 2.058790 1 1 3 2 43.9329 2.058828 -0.0008 -0.000038 46.8873 1.935775 2 2 2 2 46.8930 1.935553 0.0057 0.000222 48.2858 1.882936 3 1 2 2 48.2920 1.882710 0.0062 0.000226 48.8893 1.861099 3 2 0 2 48.8878 1.861153 -0.0015 -0.000055 49.5993 1.836112 1 2 3 2 49.6059 1.835883 0.0066 0.000229 50.7702 1.796487 2 3 1 2 50.7694 1.796514 -0.0008 -0.000027 51.5742 1.770359 4 1 0 2 51.5757 1.770310 0.0015 0.000049 53.2272 1.719219 0 0 4 2 53.2310 1.719106 0.0038 0.000113 57.3310 1.605542 1 3 3 2 57.3252 1.605691 -0.0058 -0.000149 60.7760 1.522534 3 3 1 2 60.7768 1.522517 0.0008 0.000017 63.3202 1.467354 5 0 2 2 63.3211 1.467336 0.0009 0.000018 72.0618 1.309368 3 4 1 2 72.0661 1.309301 0.0043 0.000067 75.7282 1.254831 1 2 5 2 75.7272 1.254845 -0.0010 -0.000014 78.6672 1.215155 5 2 2 2 78.6632 1.215207 -0.0040 -0.000051 83.8545 1.152693 3 4 3 2 83.8484 1.152761 -0.0061 -0.000068 89.0629 1.098273 5 3 2 2 89.0676 1.098227 0.0047 0.000046 rmse = 0.00004943674 A = 9.3675(2) B = 9.3675(2) C = 6.8764(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 522.57(2)