****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060053 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.050 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.7074 9.150872 0 2 0 2 9.7166 9.142165 0.0092 0.008706 10.5738 8.399356 1 1 0 2 10.5814 8.393303 0.0076 0.006053 18.8234 4.722878 2 0 0 2 18.8199 4.723758 -0.0035 -0.000879 21.2163 4.194037 2 2 0 2 21.2030 4.196652 -0.0133 -0.002615 24.0776 3.700676 1 3 1 2 24.0904 3.698728 0.0128 0.001948 27.1768 3.284501 2 4 0 2 27.1735 3.284893 -0.0033 -0.000391 28.7911 3.103585 3 1 0 2 28.7921 3.103477 0.0010 0.000108 31.1302 2.875132 1 5 1 2 31.1280 2.875332 -0.0022 -0.000200 32.0088 2.798066 3 3 0 2 32.0123 2.797768 0.0035 0.000299 38.7161 2.326729 2 0 2 2 38.7145 2.326823 -0.0016 -0.000095 58.6254 1.574592 6 0 0 2 58.6256 1.574586 0.0002 0.000006 rmse = 0.00004175383 A =9.4475(5) B =18.284(4) C =5.3474(8) Alpha =90 Beta =90 Gamma =90 Volume = 923.7(2)