****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R080091 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.002 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 43.4508 2.081055 1 1 2 2 43.4376 2.081654 -0.0132 -0.000600 41.8445 2.157156 4 0 0 2 41.8359 2.157579 -0.0086 -0.000424 54.9319 1.670155 -4 0 4 2 54.9251 1.670344 -0.0068 -0.000189 36.4485 2.463184 -3 1 1 2 36.4460 2.463347 -0.0025 -0.000163 48.6942 1.868503 0 2 0 2 48.6927 1.868557 -0.0015 -0.000054 36.9102 2.433423 -4 0 1 2 36.9096 2.433463 -0.0006 -0.000039 63.7848 1.458014 4 0 2 2 63.7842 1.458025 -0.0006 -0.000012 32.3307 2.766906 1 1 1 2 32.3304 2.766934 -0.0003 -0.000028 25.9626 3.429366 1 1 0 2 25.9623 3.429400 -0.0003 -0.000034 29.4843 3.027242 0 0 2 2 29.4855 3.027121 0.0012 0.000121 57.9525 1.590079 0 2 2 2 57.9544 1.590031 0.0019 0.000048 18.6759 4.747864 -2 0 1 2 18.6781 4.747298 0.0022 0.000566 57.1425 1.610680 1 1 3 2 57.1448 1.610620 0.0023 0.000060 20.5648 4.315784 2 0 0 2 20.5678 4.315159 0.0030 0.000625 72.0003 1.310512 -7 1 2 2 72.0034 1.310464 0.0031 0.000048 44.4046 2.038540 -4 0 3 2 44.4078 2.038400 0.0032 0.000140 26.6592 3.341309 -2 0 2 2 26.6642 3.340688 0.0050 0.000621 44.8730 2.018342 0 0 3 2 44.8791 2.018081 0.0061 0.000261 35.6006 2.519886 -1 1 2 2 35.6074 2.519420 0.0068 0.000466 14.6143 6.057182 0 0 1 2 14.6214 6.054242 0.0071 0.002940 30.6274 2.916802 2 0 1 2 30.6355 2.916051 0.0081 0.000752 rmse = 0.00005418957 A =9.8272(4) B =3.7371(2) C =6.8938(4) Alpha =90 Beta =118.573(4) Gamma =90 Volume = 222.34(2)