****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060743 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.029 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.1302 3.689558 -3 1 1 2 24.1325 3.689214 0.0023 0.000344 25.6833 3.469604 -3 1 2 2 25.6850 3.469380 0.0017 0.000223 26.9737 3.306297 -4 0 2 2 26.9737 3.306294 0.0000 0.000004 29.2576 3.052931 0 2 1 2 29.2562 3.053073 -0.0014 -0.000142 30.8151 2.901935 -3 1 3 2 30.8160 2.901848 0.0009 0.000087 31.1068 2.875359 2 0 2 2 31.1085 2.875208 0.0017 0.000151 31.4727 2.842728 2 2 0 2 31.4729 2.842710 0.0002 0.000019 34.3073 2.613858 0 2 2 2 34.3097 2.613681 0.0024 0.000177 35.5083 2.528080 2 2 1 2 35.5060 2.528239 -0.0023 -0.000159 35.8583 2.504183 -2 0 4 2 35.8495 2.504778 -0.0088 -0.000595 37.2801 2.411803 -5 1 1 2 37.2680 2.412561 -0.0121 -0.000758 40.4359 2.230419 3 1 2 2 40.4413 2.230131 0.0054 0.000288 41.5260 2.174311 -4 2 3 2 41.5307 2.174077 0.0047 0.000233 42.6494 2.119563 -1 3 1 2 42.6537 2.119359 0.0043 0.000204 44.1788 2.049621 -6 0 4 2 44.1818 2.049489 0.0030 0.000133 47.2254 1.924172 5 1 1 2 47.2289 1.924038 0.0035 0.000134 51.7821 1.764953 3 3 1 2 51.7769 1.765116 -0.0052 -0.000164 62.7760 1.479566 -3 3 5 2 62.7759 1.479568 -0.0001 -0.000002 rmse = 0.00004730425 A =13.459(1) B =6.5147(4) C =10.1237(8) Alpha =90 Beta =120.094(6) Gamma =90 Volume = 767.99(6)