****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060673 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.091 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.4384 6.168246 2 1 0 2 14.4439 6.165892 0.0055 0.002354 16.5387 5.385016 2 2 0 2 16.5309 5.387553 -0.0078 -0.002537 21.9611 4.060592 1 0 6 2 21.9586 4.061052 -0.0025 -0.000460 23.1154 3.859564 2 4 0 2 23.1010 3.861946 -0.0144 -0.002382 23.8561 3.740921 1 2 6 2 23.8635 3.739780 0.0074 0.001141 26.0600 3.428224 1 3 6 2 26.0593 3.428319 -0.0007 -0.000095 27.0405 3.305680 2 5 0 2 27.0380 3.305982 -0.0025 -0.000302 27.4627 3.255642 4 0 0 2 27.4628 3.255631 0.0001 0.000011 27.8545 3.210582 4 1 0 2 27.8618 3.209753 0.0073 0.000829 29.3877 3.045955 3 0 6 2 29.3912 3.045603 0.0035 0.000352 29.7666 3.007921 3 1 6 2 29.7664 3.007945 -0.0002 -0.000023 30.8605 2.903433 3 2 6 2 30.8670 2.902835 0.0065 0.000598 31.2256 2.870213 2 6 0 2 31.2240 2.870352 -0.0016 -0.000139 32.6201 2.750283 3 3 6 2 32.6266 2.749748 0.0065 0.000535 39.7411 2.271211 1 7 6 2 39.7280 2.271932 -0.0131 -0.000720 42.3531 2.136684 0 0 12 2 42.3445 2.137099 -0.0086 -0.000415 43.8833 2.065506 1 8 6 2 43.8918 2.065125 0.0085 0.000381 44.9694 2.018009 5 4 6 2 44.9751 2.017764 0.0057 0.000245 45.9524 1.977016 6 4 0 2 45.9426 1.977417 -0.0098 -0.000401 46.8491 1.941169 5 4 7 2 46.8492 1.941166 0.0001 0.000003 47.4243 1.918913 0 10 0 2 47.4298 1.918704 0.0055 0.000209 48.3538 1.884105 3 8 6 2 48.3495 1.884264 -0.0043 -0.000159 49.9911 1.826052 5 6 6 2 49.9952 1.825912 0.0041 0.000141 50.9176 1.794919 2 5 12 2 50.9225 1.794756 0.0049 0.000163 55.6412 1.652954 4 10 0 2 55.6398 1.652991 -0.0014 -0.000037 64.1975 1.451422 6 4 12 2 64.1977 1.451417 0.0002 0.000005 65.3941 1.427691 0 10 12 2 65.3928 1.427717 -0.0013 -0.000025 rmse = 0.00005581355 A =13.0225(9) B =19.187(1) C =25.645(2) Alpha =90 Beta =90 Gamma =90 Volume = 6407.8(0)