****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R090034 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.070 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 19.0735 4.666182 2 0 0 2 19.0630 4.668746 -0.0105 -0.002564 26.2280 3.403896 1 1 2 2 26.2178 3.405203 -0.0102 -0.001307 34.3979 2.610179 3 1 1 2 34.3889 2.610845 -0.0090 -0.000666 40.0735 2.251964 3 0 3 2 40.0648 2.252432 -0.0087 -0.000468 47.9235 1.899265 3 2 2 2 47.9157 1.899557 -0.0078 -0.000292 30.1798 2.965538 3 0 1 2 30.1726 2.966230 -0.0072 -0.000692 26.4341 3.377752 2 0 2 2 26.4270 3.378649 -0.0071 -0.000897 26.6984 3.344822 2 1 1 2 26.6943 3.345328 -0.0041 -0.000505 38.6081 2.334155 4 0 0 2 38.6044 2.334373 -0.0037 -0.000218 68.2005 1.375167 0 4 0 2 68.1974 1.375222 -0.0031 -0.000055 49.7297 1.834332 5 0 1 2 49.7269 1.834429 -0.0028 -0.000097 50.2627 1.816095 3 1 4 2 50.2604 1.816173 -0.0023 -0.000078 57.6842 1.598551 0 3 3 2 57.6819 1.598610 -0.0023 -0.000058 54.6051 1.681301 2 3 1 2 54.6028 1.681365 -0.0023 -0.000064 32.5994 2.750267 0 2 0 2 32.5973 2.750444 -0.0021 -0.000176 63.1119 1.473348 5 2 2 2 63.1102 1.473383 -0.0017 -0.000035 70.0071 1.343998 2 2 6 2 70.0056 1.344024 -0.0015 -0.000026 44.9775 2.016774 3 2 1 2 44.9761 2.016833 -0.0014 -0.000059 20.8761 4.265804 1 1 1 2 20.8749 4.266044 -0.0012 -0.000240 20.5372 4.335666 1 0 2 2 20.5366 4.335799 -0.0006 -0.000133 49.4281 1.844832 0 1 5 2 49.4283 1.844826 0.0002 0.000006 13.1581 6.758826 1 0 1 2 13.1611 6.757297 0.0030 0.001529 29.0215 3.081496 1 0 3 2 29.0268 3.080944 0.0053 0.000552 39.1400 2.303594 2 2 1 2 39.1455 2.303283 0.0055 0.000311 72.3865 1.305523 6 2 2 2 72.3930 1.305422 0.0065 0.000101 44.1625 2.052142 1 2 3 2 44.1704 2.051791 0.0079 0.000351 18.1661 4.898064 0 0 2 2 18.1753 4.895583 0.0092 0.002481 46.1508 1.968117 4 1 2 2 46.1618 1.967675 0.0110 0.000442 31.9128 2.807985 0 1 3 2 31.9258 2.806871 0.0130 0.001114 35.2430 2.549376 1 2 1 2 35.2698 2.547498 0.0268 0.001878 rmse = 0.00007088685 A =9.3375(5) B =5.5009(3) C =9.7912(7) Alpha =90 Beta =90 Gamma =90 Volume = 502.92(4)