****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060393 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.013 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 5.674915.596907 0 1 0 2 5.6882 15.560275 0.0133 0.036632 10.0790 8.780434 1 1 0 2 10.0903 8.770609 0.0113 0.009825 11.3802 7.778069 0 2 0 2 11.3772 7.780137 -0.0030 -0.002068 12.1750 7.271479 -1 1 0 2 12.1756 7.271124 0.0006 0.000355 17.0892 5.188316 0 3 0 2 17.0944 5.186758 0.0052 0.001558 17.7643 4.992488 1 3 0 2 17.7656 4.992118 0.0013 0.000370 19.3057 4.596941 -2 0 1 2 19.3160 4.594501 0.0103 0.002440 20.2449 4.385609 2 2 0 2 20.2463 4.385304 0.0014 0.000305 25.3279 3.515351 -1 1 2 2 25.3297 3.515105 0.0018 0.000246 28.8946 3.088820 -2 -3 2 2 28.8902 3.089281 -0.0044 -0.000461 29.1249 3.064906 3 0 0 2 29.1234 3.065064 -0.0015 -0.000157 30.5700 2.923172 3 3 0 2 30.5661 2.923536 -0.0039 -0.000365 32.2519 2.774404 -1 5 0 2 32.2458 2.774916 -0.0061 -0.000512 33.8508 2.646874 1 6 0 2 33.8548 2.646574 0.0040 0.000300 36.5215 2.459140 3 5 0 2 36.5188 2.459315 -0.0027 -0.000175 49.7213 1.832660 -2 -8 2 2 49.7224 1.832623 0.0011 0.000037 51.9888 1.757914 -5 2 2 2 51.9884 1.757926 -0.0004 -0.000012 53.5405 1.710555 -5 2 0 2 53.5412 1.710535 0.0007 0.000020 59.0950 1.562296 6 3 0 2 59.0957 1.562281 0.0007 0.000016 rmse = 0.00002868167 A = 10.0040(6) B = 16.0043(9) C = 7.457(1) Alpha = 95.861(9) Beta = 109.875(9) Gamma = 76.547(5) Volume = 1091.7(2)