****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** file_id=7218[1] Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.031 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.9545 8.092813 0 1 0 2 10.9681 8.082800 0.0136 0.010014 11.9694 7.407012 0 -1 1 2 11.9583 7.413854 -0.0111 -0.006842 13.8903 6.384415 1 -1 1 2 13.8911 6.384034 0.0008 0.000380 18.3986 4.826270 -1 -1 1 2 18.3986 4.826262 0.0000 0.000008 24.0167 3.707030 0 -2 2 2 24.0174 3.706927 0.0007 0.000102 28.3746 3.146189 0 2 1 2 28.3740 3.146258 -0.0006 -0.000069 31.8949 2.806174 -1 2 2 2 31.8947 2.806189 -0.0002 -0.000015 33.1425 2.703235 -2 0 3 2 33.1419 2.703279 -0.0006 -0.000044 42.6409 2.120051 -2 0 4 2 42.6413 2.120032 0.0004 0.000019 rmse = 0.00002970068 A =10.43(1) B =10.820(8) C =8.926(2) Alpha =105.14(2) Beta =96.56(3) Gamma =125.27(5) Volume = 747.8(7)