****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050026 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.036 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 19.6063 4.532390 -1 1 1 2 19.5969 4.534552 -0.0094 -0.002162 24.2186 3.677350 1 2 1 2 24.2129 3.678211 -0.0057 -0.000861 25.8067 3.454220 2 0 0 2 25.8037 3.454616 -0.0030 -0.000396 27.1993 3.280206 -1 2 1 2 27.2054 3.279484 0.0061 0.000722 28.3304 3.151592 0 2 2 2 28.3354 3.151045 0.0050 0.000547 29.0159 3.078582 2 0 1 2 29.0221 3.077934 0.0062 0.000648 29.6792 3.011186 -2 1 0 2 29.6779 3.011318 -0.0013 -0.000131 30.1890 2.961426 -2 1 1 2 30.1834 2.961962 -0.0056 -0.000536 30.9731 2.888131 -1 -3 1 2 30.9761 2.887858 0.0030 0.000274 31.2418 2.863872 -1 0 3 2 31.2395 2.864079 -0.0023 -0.000207 31.9267 2.803911 -1 -1 3 2 31.9338 2.803301 0.0071 0.000610 32.1670 2.783487 1 3 1 2 32.1677 2.783428 0.0007 0.000059 34.8887 2.572097 2 1 2 2 34.8928 2.571801 0.0041 0.000296 36.8869 2.437083 1 -1 3 2 36.8931 2.436688 0.0062 0.000395 38.1800 2.357384 3 1 0 2 38.1734 2.357775 -0.0066 -0.000391 41.2821 2.186965 1 4 1 2 41.2841 2.186865 0.0020 0.000100 41.5591 2.173014 0 4 1 2 41.5554 2.173201 -0.0037 -0.000187 41.8693 2.157615 3 0 1 2 41.8699 2.157584 0.0006 0.000030 45.4573 1.995164 -2 0 4 2 45.4582 1.995129 0.0009 0.000036 45.6945 1.985349 -3 -1 3 2 45.6906 1.985510 -0.0039 -0.000161 47.2979 1.921665 -2 3 2 2 47.2975 1.921682 -0.0004 -0.000017 56.8191 1.619969 1 -1 5 2 56.8155 1.620064 -0.0036 -0.000095 71.1836 1.324080 -5 0 3 2 71.1857 1.324046 0.0021 0.000035 rmse = 0.00004090469 A = 7.1514(3) B = 9.1933(8) C = 8.9558(5) Alpha = 91.83(1) Beta = 98.164(5) Gamma = 77.295(7) Volume = 568.57(4)