****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.041 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 36.6153 2.449559 -1 2 2 2 36.6040 2.450285 -0.0113 -0.000727 26.1632 3.398022 1 0 2 2 26.1532 3.399293 -0.0100 -0.001272 27.7839 3.203669 2 0 1 2 27.7750 3.204671 -0.0089 -0.001002 29.1898 3.052702 0 0 3 2 29.1862 3.053068 -0.0036 -0.000366 34.4805 2.595995 -3 1 1 2 34.4785 2.596145 -0.0020 -0.000149 25.5034 3.484276 -2 1 1 2 25.5050 3.484058 0.0016 0.000218 35.4345 2.528340 2 0 2 2 35.4379 2.528105 0.0034 0.000234 31.7750 2.810304 0 2 0 2 31.7827 2.809644 0.0077 0.000660 32.0760 2.784650 2 1 1 2 32.0862 2.783788 0.0102 0.000862 30.8320 2.893961 -1 1 3 2 30.8432 2.892941 0.0112 0.001020 rmse = 0.00007808820 A =8.882(3) B =5.619(1) C =10.138(4) Alpha =90 Beta =115.38(3) Gamma =90 Volume = 457.1(0)