****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050441 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.105 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.7217 6.055226 2 3 0 2 14.7267 6.053164 0.0050 0.002062 20.3298 4.387068 3 4 0 2 20.3269 4.387698 -0.0029 -0.000631 23.1879 3.849924 6 1 0 2 23.1903 3.849531 0.0024 0.000393 24.3224 3.672076 6 2 0 2 24.3225 3.672058 0.0001 0.000018 26.9807 3.314596 7 1 0 2 26.9845 3.314138 0.0038 0.000458 27.7936 3.219103 3 6 0 2 27.7905 3.219455 -0.0031 -0.000352 32.1992 2.786556 6 1 1 2 32.1961 2.786821 -0.0031 -0.000265 33.3772 2.690541 4 7 0 2 33.3743 2.690772 -0.0029 -0.000231 33.8725 2.652200 5 4 1 2 33.8799 2.651635 0.0074 0.000565 38.0022 2.372140 2 7 1 2 37.9946 2.372601 -0.0076 -0.000461 40.1264 2.250995 8 3 1 2 40.1235 2.251153 -0.0029 -0.000158 41.5454 2.177136 2 8 1 2 41.5528 2.176762 0.0074 0.000374 44.9411 2.019817 0 0 2 2 44.9408 2.019829 -0.0003 -0.000012 rmse = 0.00004180185 A = 23.487(3) B = 21.191(2) C = 4.0396(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 2010.6(3)