****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060080 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.003 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 65.7111 1.419757 2 5 0 2 65.7137 1.419707 0.0026 0.000050 23.7592 3.741394 2 0 0 2 23.7531 3.742341 -0.0061 -0.000947 57.6683 1.597105 0 4 2 2 57.6630 1.597240 -0.0053 -0.000135 39.4027 2.284741 2 0 2 2 39.4004 2.284871 -0.0023 -0.000130 60.9658 1.518384 3 3 2 2 60.9626 1.518457 -0.0032 -0.000073 35.3036 2.540037 1 1 2 2 35.3023 2.540124 -0.0013 -0.000088 54.5181 1.681700 4 2 0 2 54.5160 1.681759 -0.0021 -0.000059 40.9198 2.203474 1 2 2 2 40.9191 2.203512 -0.0007 -0.000038 42.7907 2.111371 2 3 0 2 42.7893 2.111438 -0.0014 -0.000066 26.0785 3.413710 1 2 0 2 26.0780 3.413778 -0.0005 -0.000068 26.4743 3.363571 2 1 0 2 26.4747 3.363518 0.0004 0.000053 53.6502 1.706838 2 4 0 2 53.6485 1.706889 -0.0017 -0.000051 49.7094 1.832512 3 1 2 2 49.7096 1.832504 0.0002 0.000008 48.6144 1.871194 4 0 0 2 48.6151 1.871170 0.0007 0.000024 30.9664 2.885159 0 0 2 2 30.9681 2.885008 0.0017 0.000151 64.5459 1.442542 0 0 4 2 64.5478 1.442504 0.0019 0.000038 33.4177 2.678932 2 2 0 2 33.4202 2.678740 0.0025 0.000191 37.1150 2.420133 1 3 0 2 37.1174 2.419985 0.0024 0.000148 39.0265 2.305893 0 2 2 2 39.0299 2.305698 0.0034 0.000195 51.0936 1.786071 3 3 0 2 51.1011 1.785827 0.0075 0.000244 rmse = 0.00003482266 A =7.4847(3) B =7.6720(2) C =5.7700(2) Alpha =90 Beta =90 Gamma =90 Volume = 331.33(1)