****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060685 Symmetry constraint is: MONOCLINIC1 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.015 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.0499 7.347563 1 0 1 2 12.0546 7.344679 0.0047 0.002883 14.9845 5.913146 0 2 0 2 14.9868 5.912256 0.0023 0.000891 15.3569 5.770446 2 0 0 2 15.3600 5.769291 0.0031 0.001155 15.5403 5.702692 -2 2 0 2 15.5433 5.701579 0.0030 0.001112 16.0154 5.534419 1 1 1 2 16.0190 5.533197 0.0036 0.001223 20.0997 4.417266 0 1 2 2 20.1015 4.416881 0.0018 0.000385 21.9660 4.045748 1 2 1 2 21.9654 4.045854 -0.0006 -0.000107 22.1288 4.016331 -1 3 1 2 22.1280 4.016466 -0.0008 -0.000135 22.6385 3.926985 3 -1 1 2 22.6409 3.926570 0.0024 0.000415 23.0781 3.853120 2 -1 2 2 23.0784 3.853075 0.0003 0.000044 23.9965 3.707601 0 2 2 2 23.9912 3.708409 -0.0053 -0.000808 24.9555 3.567170 3 0 1 2 24.9616 3.566309 0.0061 0.000862 28.7665 3.102427 1 3 1 2 28.7565 3.103489 -0.0100 -0.001062 28.9361 3.084618 -1 4 1 2 28.9336 3.084882 -0.0025 -0.000264 29.4073 3.036231 0 3 2 2 29.4074 3.036225 0.0001 0.000007 30.2209 2.956278 0 4 0 2 30.2225 2.956128 0.0016 0.000151 32.6194 2.744075 -2 4 2 2 32.6194 2.744075 0.0000 -0.000001 33.1615 2.700425 4 -2 2 2 33.1588 2.700639 -0.0027 -0.000214 33.9515 2.639348 4 -1 2 2 33.9506 2.639418 -0.0009 -0.000070 34.6439 2.588144 1 2 3 2 34.6460 2.587993 0.0021 0.000151 35.0657 2.557959 -3 5 1 2 35.0665 2.557903 0.0008 0.000055 36.1939 2.480738 -1 5 1 2 36.1919 2.480871 -0.0020 -0.000133 36.6916 2.448209 3 0 3 2 36.6913 2.448226 -0.0003 -0.000018 37.1742 2.417514 5 -1 1 2 37.1725 2.417622 -0.0017 -0.000108 37.7683 2.380826 0 0 4 2 37.7692 2.380771 0.0009 0.000055 38.2029 2.354725 2 3 2 2 38.2033 2.354700 0.0004 0.000025 38.5132 2.336456 -2 5 2 2 38.5180 2.336177 0.0048 0.000279 41.8977 2.155142 -6 2 0 2 41.9006 2.154997 0.0029 0.000145 43.7861 2.066442 -1 6 1 2 43.7856 2.066462 -0.0005 -0.000020 44.7846 2.022646 2 4 2 2 44.7780 2.022927 -0.0066 -0.000281 46.7472 1.942172 -2 4 4 2 46.7485 1.942120 0.0013 0.000051 47.2396 1.923063 6 0 0 2 47.2387 1.923097 -0.0009 -0.000034 49.3830 1.844469 3 3 3 2 49.3850 1.844399 0.0020 0.000070 52.4596 1.743276 5 1 3 2 52.4575 1.743343 -0.0021 -0.000066 53.7047 1.705749 7 -6 1 2 53.7044 1.705759 -0.0003 -0.000010 55.2291 1.662208 3 5 1 2 55.2360 1.662016 0.0069 0.000192 59.5409 1.551685 2 6 2 2 59.5384 1.551744 -0.0025 -0.000059 69.5773 1.350313 8 -4 4 2 69.5769 1.350320 -0.0004 -0.000007 rmse = 0.00002838786 A =13.1176(3) B =13.4427(5) C =9.5231(4) Alpha =90 Beta =90 Gamma =118.403(2) Volume = 1477.12(6)