****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070096 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.026 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 7.202212.308539 2 0 0 2 7.2113 12.292907 0.0091 0.015632 13.0541 6.789928 1 1 0 2 13.0577 6.788045 0.0036 0.001883 13.9556 6.352448 1 0 1 2 13.9559 6.352310 0.0003 0.000138 14.4297 6.144401 4 0 0 2 14.4249 6.146453 -0.0048 -0.002052 17.3022 5.128689 3 0 1 2 17.3020 5.128750 -0.0002 -0.000061 19.7800 4.490611 4 0 1 2 19.7816 4.490247 0.0016 0.000363 21.4167 4.150563 3 1 1 2 21.4199 4.149946 0.0032 0.000618 21.6854 4.099675 6 0 0 2 21.6963 4.097636 0.0109 0.002040 23.4753 3.790634 4 1 1 2 23.4840 3.789248 0.0087 0.001386 25.2298 3.530590 0 2 0 2 25.2248 3.531283 -0.0050 -0.000693 25.6245 3.477040 6 0 1 2 25.6198 3.477662 -0.0047 -0.000622 26.2537 3.395035 2 2 0 2 26.2617 3.394022 0.0080 0.001012 27.3668 3.259289 1 0 2 2 27.3711 3.258782 0.0043 0.000507 28.3874 3.144278 7 1 0 2 28.3822 3.144841 -0.0052 -0.000563 29.0591 3.073042 8 0 0 2 29.0573 3.073227 -0.0018 -0.000185 30.1993 2.959462 1 1 2 2 30.2043 2.958979 0.0050 0.000482 31.5391 2.836626 7 1 1 2 31.5340 2.837069 -0.0051 -0.000444 32.7671 2.732983 5 0 2 2 32.7654 2.733121 -0.0017 -0.000138 33.4032 2.682337 4 1 2 2 33.4084 2.681933 0.0052 0.000404 34.0973 2.629263 5 2 1 2 34.1003 2.629036 0.0030 0.000227 34.9940 2.563866 6 0 2 2 34.9868 2.564375 -0.0072 -0.000509 35.5790 2.523008 9 0 1 2 35.5832 2.522720 0.0042 0.000288 36.2506 2.477757 6 2 1 2 36.2497 2.477819 -0.0009 -0.000062 38.8441 2.317973 8 2 0 2 38.8393 2.318246 -0.0048 -0.000273 39.6621 2.271999 7 1 2 2 39.6513 2.272595 -0.0108 -0.000595 43.0386 2.101140 9 0 2 2 43.0389 2.101128 0.0003 0.000012 44.1015 2.052904 9 2 1 2 44.1057 2.052718 0.0042 0.000185 46.0931 1.968679 10 0 2 2 46.0864 1.968951 -0.0067 -0.000272 46.4047 1.956175 12 0 1 2 46.4074 1.956067 0.0027 0.000107 47.0985 1.928947 10 2 1 2 47.0985 1.928947 0.0000 0.000000 48.8927 1.862236 0 2 3 2 48.8913 1.862286 -0.0014 -0.000050 49.4863 1.841266 2 2 3 2 49.4860 1.841277 -0.0003 -0.000011 50.2479 1.815114 11 2 1 2 50.2457 1.815189 -0.0022 -0.000075 51.7595 1.765575 0 4 0 2 51.7574 1.765642 -0.0021 -0.000067 52.6146 1.738862 12 0 2 2 52.6156 1.738831 0.0010 0.000031 53.2393 1.719911 10 2 2 2 53.2464 1.719697 0.0071 0.000214 54.0684 1.695466 6 2 3 2 54.0705 1.695406 0.0021 0.000060 rmse = 0.00003979089 A =24.5858(9) B =7.0626(4) C =6.5756(3) Alpha =90 Beta =90 Gamma =90 Volume = 1141.78(6)