****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050070 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.037 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 28.5525 3.127646 1 1 1 2 28.5510 3.127807 -0.0015 -0.000161 33.0809 2.708636 2 0 0 2 33.0793 2.708760 -0.0016 -0.000124 37.1116 2.422884 2 1 0 2 37.1131 2.422789 0.0015 0.000095 40.8049 2.211503 2 1 1 2 40.8012 2.211693 -0.0037 -0.000191 47.4554 1.915684 2 2 0 2 47.4633 1.915383 0.0079 0.000301 56.3114 1.633399 3 1 1 2 56.3097 1.633444 -0.0017 -0.000045 61.7177 1.502562 3 0 2 2 61.7183 1.502550 0.0006 0.000012 64.3215 1.447841 3 2 1 2 64.3189 1.447893 -0.0026 -0.000052 76.6379 1.242824 3 3 1 2 76.6350 1.242864 -0.0029 -0.000040 79.0021 1.211437 4 2 0 2 79.0054 1.211394 0.0033 0.000042 rmse = 0.00004047354 A = 5.41752(9) B = 5.41752(9) C = 5.41752(9) Alpha = 90. Beta = 90. Gamma = 90. Volume = 159.001(8)