****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060421 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.053 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.9398 8.119859 1 0 0 2 10.9489 8.113078 0.0091 0.006781 16.9182 5.252609 1 0 1 2 16.9166 5.253101 -0.0016 -0.000492 18.9731 4.686511 1 1 0 2 18.9830 4.684088 0.0099 0.002423 21.9456 4.056452 2 0 0 2 21.9451 4.056539 -0.0005 -0.000087 22.9843 3.875007 1 1 1 2 22.9889 3.874243 0.0046 0.000764 25.8819 3.446488 0 0 2 2 25.8813 3.446566 -0.0006 -0.000077 28.1617 3.171922 1 0 2 2 28.1593 3.172191 -0.0024 -0.000269 29.1444 3.066973 1 2 0 2 29.1494 3.066455 0.0050 0.000517 31.9680 2.801779 1 2 1 2 31.9685 2.801733 0.0005 0.000046 32.2700 2.776202 1 1 2 2 32.2718 2.776055 0.0018 0.000147 33.1490 2.704449 3 0 0 2 33.1501 2.704359 0.0011 0.000090 34.1649 2.626196 2 0 2 2 34.1601 2.626551 -0.0048 -0.000355 35.6888 2.517307 3 0 1 2 35.6854 2.517541 -0.0034 -0.000234 39.3469 2.290970 1 2 2 2 39.3471 2.290959 0.0002 0.000011 40.0888 2.250211 3 1 0 2 40.0897 2.250163 0.0009 0.000048 40.7049 2.217518 2 2 1 2 40.7044 2.217542 -0.0005 -0.000024 42.2608 2.139303 1 3 1 2 42.2655 2.139077 0.0047 0.000226 43.9073 2.062726 1 1 3 2 43.9037 2.062885 -0.0036 -0.000160 45.3740 1.999321 2 0 3 2 45.3752 1.999269 0.0012 0.000052 46.9160 1.937065 2 2 2 2 46.9145 1.937122 -0.0015 -0.000057 48.3148 1.884138 3 1 2 2 48.3142 1.884159 -0.0006 -0.000021 49.5900 1.838580 1 2 3 2 49.5842 1.838782 -0.0058 -0.000201 50.8092 1.797240 2 3 1 2 50.8191 1.796914 0.0099 0.000326 52.3398 1.748173 4 0 2 2 52.3441 1.748040 0.0043 0.000133 53.1582 1.723145 0 0 4 2 53.1536 1.723283 -0.0046 -0.000138 56.1672 1.637667 2 3 2 2 56.1654 1.637715 -0.0018 -0.000048 60.3743 1.533119 4 2 0 2 60.3696 1.533228 -0.0047 -0.000109 60.8254 1.522814 3 3 1 2 60.8266 1.522787 0.0012 0.000028 61.7438 1.502329 2 1 4 2 61.7449 1.502306 0.0011 0.000023 63.3492 1.468035 5 0 2 2 63.3481 1.468058 -0.0011 -0.000022 64.0659 1.453317 3 0 4 2 64.0667 1.453301 0.0008 0.000016 65.4643 1.425590 1 5 1 2 65.4614 1.425646 -0.0029 -0.000057 75.6080 1.257401 1 2 5 2 75.6084 1.257395 0.0004 0.000006 78.6908 1.215650 5 2 2 2 78.6915 1.215640 0.0007 0.000010 83.8434 1.153510 3 4 3 2 83.8424 1.153521 -0.0010 -0.000011 87.3659 1.115810 1 1 6 2 87.3683 1.115785 0.0024 0.000025 rmse = 0.00003519209 A = 9.3681(1) B = 9.3681(1) C = 6.8931(1) Alpha = 90. Beta = 90. Gamma = 120. Volume = 523.91(1)