****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040166 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.061 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 35.9001 2.503536 2 1 0 2 35.9001 2.503536 0.0000 0.000000 35.2221 2.550243 0 1 10 2 35.2287 2.549781 0.0066 0.000462 34.6492 2.591161 0 2 0 2 34.6496 2.591135 0.0004 0.000026 29.9346 2.988489 0 1 8 2 29.9178 2.990135 -0.0168 -0.001646 26.6737 3.346815 -1 0 7 2 26.6737 3.346815 0.0000 0.000000 25.0927 3.554505 0 1 6 2 25.1016 3.553262 0.0089 0.001244 12.1324 7.325971 0 0 4 2 12.1389 7.322042 0.0065 0.003929 rmse = 0.00008518474 A =5.720(2) B =5.182(1) C =29.293(9) Alpha =90 Beta =88.92(7) Gamma =90 Volume = 868.1(0)