****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050017 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.032 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 7.481911.856832 1 1 0 2 7.4805 11.859133 -0.0014 -0.002301 9.9050 8.951558 0 2 0 2 9.9056 8.951011 0.0006 0.000547 11.2022 7.914735 2 0 0 2 11.2011 7.915490 -0.0011 -0.000755 13.0622 6.788807 -2 0 1 2 13.0624 6.788723 0.0002 0.000084 13.3647 6.635449 0 0 1 2 13.3573 6.639099 -0.0074 -0.003651 15.8878 5.584774 1 3 0 2 15.8905 5.583825 0.0027 0.000950 16.9083 5.249291 -3 1 1 2 16.9091 5.249051 0.0008 0.000240 17.5307 5.063957 3 1 0 2 17.5387 5.061670 0.0080 0.002287 19.1085 4.648527 -1 3 1 2 19.1101 4.648133 0.0016 0.000394 20.3943 4.357797 -4 0 1 2 20.3888 4.358964 -0.0055 -0.001167 26.0348 3.423879 -2 2 2 2 26.0331 3.424102 -0.0017 -0.000224 28.1202 3.174230 -4 2 2 2 28.1239 3.173819 0.0037 0.000411 28.5964 3.122385 -4 4 1 2 28.5940 3.122641 -0.0024 -0.000256 rmse = 0.00002091938 A = 17.681(3) B = 17.902(3) C = 7.4150(9) Alpha = 90. Beta = 116.44(2) Gamma = 90. Volume = 2101.4(6)