****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040067 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.019 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 23.0569 3.857357 0 2 0 2 23.0544 3.857766 -0.0025 -0.000409 26.9556 3.307251 0 -2 1 2 26.9472 3.308269 -0.0084 -0.001018 30.2257 2.956248 2 0 0 2 30.2247 2.956341 -0.0010 -0.000093 35.1767 2.550452 -2 2 1 2 35.1754 2.550543 -0.0013 -0.000090 35.9412 2.497907 -2 -2 1 2 35.9384 2.498094 -0.0028 -0.000188 37.6877 2.386008 -1 3 0 2 37.6927 2.385705 0.0050 0.000302 38.9296 2.312665 2 2 0 2 38.9400 2.312073 0.0104 0.000592 39.4508 2.283289 2 0 1 2 39.4478 2.283455 -0.0030 -0.000166 42.8068 2.111649 1 -3 1 2 42.8080 2.111592 0.0012 0.000057 46.7249 1.943223 -2 -2 3 2 46.7246 1.943234 -0.0003 -0.000011 47.9728 1.895527 3 1 0 2 47.9739 1.895487 0.0011 0.000040 49.8885 1.827106 0 4 1 2 49.8869 1.827160 -0.0016 -0.000054 50.9107 1.792780 0 2 3 2 50.9086 1.792848 -0.0021 -0.000068 52.7435 1.734694 -2 0 4 2 52.7459 1.734619 0.0024 0.000075 60.9216 1.519876 -4 -2 2 2 60.9198 1.519916 -0.0018 -0.000040 rmse = 0.00004543774 A = 6.6770(6) B = 7.7199(5) C = 6.9531(4) Alpha = 90.752(8) Beta = 117.631(7) Gamma = 91.230(8) Volume = 317.35(3)