****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050504 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.059 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.3677 5.783065 0 1 1 2 15.3681 5.782929 0.0004 0.000137 15.9614 5.568470 2 0 0 2 15.9574 5.569864 -0.0040 -0.001394 16.5537 5.369824 -1 1 1 2 16.5558 5.369154 0.0021 0.000670 17.5344 5.070621 0 2 0 2 17.5291 5.072161 -0.0053 -0.001541 18.0603 4.923652 1 1 1 2 18.0565 4.924691 -0.0038 -0.001040 19.2726 4.615635 1 2 0 2 19.2703 4.616175 -0.0023 -0.000539 23.3515 3.815766 2 1 1 2 23.3513 3.815793 -0.0002 -0.000027 23.7632 3.750416 2 2 0 2 23.7646 3.750196 0.0014 0.000221 25.5831 3.486981 3 1 0 2 25.5831 3.486980 0.0000 0.000002 27.1736 3.285942 -3 1 1 2 27.1732 3.285987 -0.0004 -0.000045 28.2412 3.163843 -2 0 2 2 28.2389 3.164098 -0.0023 -0.000256 29.9694 2.984855 3 1 1 2 29.9698 2.984819 0.0004 0.000036 31.1602 2.873232 -1 2 2 2 31.1591 2.873331 -0.0011 -0.000099 31.8014 2.816640 2 0 2 2 31.8030 2.816500 0.0016 0.000140 32.1702 2.785127 4 0 0 2 32.1725 2.784932 0.0023 0.000195 33.4072 2.684589 -2 2 2 2 33.4074 2.684577 0.0002 0.000013 34.3415 2.613534 2 3 1 2 34.3438 2.613364 0.0023 0.000170 36.3608 2.472652 1 4 0 2 36.3584 2.472808 -0.0024 -0.000156 38.5905 2.334542 -4 0 2 2 38.5921 2.334447 0.0016 0.000094 40.7717 2.214359 -2 1 3 2 40.7760 2.214133 0.0043 0.000226 42.7676 2.115381 -4 3 1 2 42.7693 2.115299 0.0017 0.000082 44.7112 2.027712 2 1 3 2 44.7144 2.027574 0.0032 0.000137 45.8749 1.978879 -2 4 2 2 45.8749 1.978880 0.0000 -0.000002 47.0049 1.933846 -1 3 3 2 47.0018 1.933968 -0.0031 -0.000122 54.2671 1.690669 0 6 0 2 54.2653 1.690720 -0.0018 -0.000052 58.3331 1.582011 -4 0 4 2 58.3316 1.582049 -0.0015 -0.000038 59.1746 1.561483 6 0 2 2 59.1725 1.561534 -0.0021 -0.000051 69.6375 1.350046 3 7 0 2 69.6392 1.350017 0.0017 0.000029 rmse = 0.00001995851 A = 11.2325(3) B = 10.1443(2) C = 7.0972(2) Alpha = 90. Beta = 97.369(2) Gamma = 90. Volume = 802.02(2)