****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** 5314.rruff Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.052 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.530 4.79779 0 2 0 2 18.538 4.79562 0.008 0.00216 18.577 4.79761 0 2 0 3 18.585 4.79562 0.008 0.00199 20.136 4.41760 1 2 0 2 20.125 4.42007 -0.011 -0.00246 20.186 4.41770 1 2 0 3 20.175 4.42007 -0.011 -0.00237 24.157 3.68901 -1 1 1 2 24.160 3.68854 0.003 0.00047 24.218 3.68898 -1 1 1 3 24.221 3.68854 0.003 0.00044 28.030 3.18651 0 2 1 2 28.035 3.18598 0.005 0.00053 28.101 3.18650 0 2 1 3 28.106 3.18598 0.005 0.00052 32.132 2.78780 2 3 0 2 32.129 2.78806 -0.003 -0.00026 32.214 2.78779 2 3 0 3 32.211 2.78806 -0.003 -0.00027 33.007 2.71575 3 1 1 2 33.003 2.71605 -0.004 -0.00030 33.092 2.71569 3 1 1 3 33.087 2.71605 -0.005 -0.00036 36.711 2.44940 4 2 0 2 36.717 2.44904 0.006 0.00036 36.805 2.44942 4 2 0 3 36.811 2.44904 0.006 0.00038 39.154 2.30181 -4 1 1 2 39.152 2.30194 -0.002 -0.00013 39.256 2.30176 -4 1 1 3 39.253 2.30194 -0.003 -0.00018 54.701 1.67808 4 1 2 2 54.702 1.67806 0.001 0.00002 54.849 1.67805 4 1 2 3 54.849 1.67806 0.000 -0.00001 rmse = 0.00003953621 A = 11.3939(10) B = 9.5912(11) C = 4.26264(46) Alpha = 90. Beta = 90.1510(61) Gamma = 90. Volume = 465.830(56)