****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050476 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.006 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 57.5745 1.599720 3 1 1 2 57.5869 1.599405 0.0124 0.000315 72.4824 1.303041 3 3 2 2 72.4875 1.302962 0.0051 0.000079 25.9681 3.429177 0 2 1 2 25.9782 3.427872 0.0101 0.001304 50.2748 1.813535 1 1 3 2 50.2867 1.813133 0.0119 0.000402 48.0205 1.893283 1 3 2 2 48.0284 1.892992 0.0079 0.000291 45.9450 1.973874 0 4 1 2 45.9489 1.973716 0.0039 0.000158 59.2435 1.558568 2 4 1 2 59.2448 1.558537 0.0013 0.000030 20.4457 4.341506 1 1 0 2 20.4440 4.341856 -0.0017 -0.000350 25.3276 3.514447 1 1 1 2 25.3256 3.514723 -0.0020 -0.000275 31.7335 2.817954 0 1 2 2 31.7319 2.818094 -0.0016 -0.000140 89.1676 1.097404 2 4 4 2 89.1604 1.097474 -0.0072 -0.000070 46.8833 1.936528 2 0 2 2 46.8781 1.936729 -0.0052 -0.000201 21.2436 4.180160 0 2 0 2 21.2381 4.181227 -0.0055 -0.001067 41.5836 2.170287 2 2 0 2 41.5708 2.170928 -0.0128 -0.000641 44.3679 2.040318 2 2 1 2 44.3552 2.040872 -0.0127 -0.000554 35.3296 2.538874 2 0 0 2 35.3114 2.540144 -0.0182 -0.001270 rmse = 0.00010112362 A =5.0803(5) B =8.362(1) C =5.9863(7) Alpha =90 Beta =90 Gamma =90 Volume = 254.32(3)