****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060131 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.016 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.5546 8.387719 0 2 0 2 10.5280 8.408889 -0.0266 -0.021171 19.0817 4.651163 -1 0 1 2 19.0815 4.651215 -0.0002 -0.000052 21.1367 4.203020 0 4 0 2 21.1295 4.204445 -0.0072 -0.001425 21.6052 4.112857 0 -4 1 2 21.6167 4.110685 0.0115 0.002172 28.1363 3.170692 1 -4 1 2 28.1329 3.171070 -0.0034 -0.000378 28.7372 3.105706 2 0 0 2 28.7407 3.105331 0.0035 0.000375 30.4551 2.934227 0 -6 1 2 30.4637 2.933421 0.0086 0.000805 34.3495 2.609785 -2 2 1 2 34.3496 2.609778 0.0001 0.000008 36.5006 2.460697 1 0 2 2 36.4994 2.460776 -0.0012 -0.000079 40.4816 2.227321 0 -8 1 2 40.4769 2.227568 -0.0047 -0.000246 48.3999 1.879686 -3 -4 2 2 48.3992 1.879711 -0.0007 -0.000025 50.8919 1.793307 0 8 1 2 50.8932 1.793264 0.0013 0.000043 rmse = 0.00005495863 A =6.358(1) B =17.978(2) C =6.258(2) Alpha =110.41(1) Beta =101.87(2) Gamma =82.66(2) Volume = 654.9(0)