****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060786 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.028 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.2823 7.216877 1 0 1 2 12.2975 7.207971 0.0152 0.008906 17.9396 4.948149 0 0 2 2 17.9496 4.945422 0.0100 0.002727 20.9059 4.251332 2 1 1 2 20.9099 4.250525 0.0040 0.000807 21.5817 4.119536 1 1 2 2 21.5842 4.119070 0.0025 0.000465 24.7062 3.604578 2 0 2 2 24.7103 3.603986 0.0041 0.000593 26.7906 3.328376 3 1 0 2 26.7887 3.328614 -0.0019 -0.000238 28.3644 3.146992 1 0 3 2 28.3714 3.146226 0.0070 0.000766 30.0560 2.973448 2 2 2 2 30.0543 2.973609 -0.0017 -0.000162 32.4255 2.761178 1 3 2 2 32.4230 2.761386 -0.0025 -0.000209 33.1698 2.700848 2 1 3 2 33.1744 2.700483 0.0046 0.000365 34.0679 2.631615 4 0 0 2 34.0694 2.631500 0.0015 0.000115 38.7631 2.322747 4 0 2 2 38.7571 2.323093 -0.0060 -0.000346 40.2911 2.238051 2 0 4 2 40.2919 2.238009 0.0008 0.000042 40.6799 2.217539 3 3 2 2 40.6790 2.217587 -0.0009 -0.000048 42.5358 2.124915 4 2 2 2 42.5285 2.125263 -0.0073 -0.000347 45.6978 1.984875 3 1 4 2 45.6961 1.984946 -0.0017 -0.000070 47.7411 1.904532 5 1 2 2 47.7283 1.905015 -0.0128 -0.000483 48.9391 1.860648 4 4 0 2 48.9362 1.860752 -0.0029 -0.000104 52.1078 1.754646 6 0 0 2 52.1178 1.754333 0.0100 0.000312 54.0515 1.696014 3 5 2 2 54.0605 1.695753 0.0090 0.000261 55.1660 1.664340 2 6 0 2 55.1672 1.664307 0.0012 0.000033 58.6649 1.573089 2 0 6 2 58.6639 1.573113 -0.0010 -0.000024 61.4952 1.507265 2 2 6 2 61.4971 1.507224 0.0019 0.000041 62.8830 1.477282 1 3 6 2 62.8850 1.477240 0.0020 0.000043 66.9566 1.396915 4 0 6 2 66.9521 1.396999 -0.0045 -0.000084 69.6012 1.350139 2 4 6 2 69.5951 1.350241 -0.0061 -0.000103 70.7400 1.331161 7 3 2 2 70.7423 1.331124 0.0023 0.000038 71.6999 1.315674 8 0 0 2 71.6951 1.315750 -0.0048 -0.000076 78.5331 1.217377 5 3 6 2 78.5399 1.217289 0.0068 0.000088 rmse = 0.00005825025 A =10.5260(3) B =10.5260(3) C =9.8908(3) Alpha =90 Beta =90 Gamma =90 Volume = 1095.87(6)