****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050402 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.034 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.0051 5.912533 -1 -1 1 2 15.0055 5.912378 0.0004 0.000155 15.8736 5.590252 -1 1 1 2 15.8852 5.586196 0.0116 0.004055 22.0737 4.029673 -2 0 1 2 22.0776 4.028964 0.0039 0.000709 23.0882 3.854593 1 -1 1 2 23.0913 3.854089 0.0031 0.000504 23.5632 3.777843 1 1 1 2 23.5626 3.777933 -0.0006 -0.000090 25.4199 3.505590 -1 -1 2 2 25.4168 3.506012 -0.0031 -0.000422 26.4234 3.374519 -1 1 2 2 26.4333 3.373277 0.0099 0.001242 27.7581 3.215021 -2 0 2 2 27.7532 3.215581 -0.0049 -0.000560 31.2344 2.864283 1 3 1 2 31.2477 2.863089 0.0133 0.001194 31.5101 2.839821 -1 -3 2 2 31.5117 2.839679 0.0016 0.000142 33.9734 2.639132 -1 3 2 2 33.9760 2.638934 0.0026 0.000198 35.0458 2.560714 -2 -4 1 2 35.0342 2.561539 -0.0116 -0.000825 35.3594 2.538697 -3 -1 2 2 35.3678 2.538110 0.0084 0.000587 35.9938 2.495351 2 -2 1 2 35.9869 2.495812 -0.0069 -0.000461 36.7925 2.442944 -2 4 1 2 36.7914 2.443014 -0.0011 -0.000069 39.5670 2.277652 -1 1 3 2 39.5601 2.278032 -0.0069 -0.000380 40.1599 2.245354 -3 3 1 2 40.1556 2.245583 -0.0043 -0.000228 42.5248 2.125698 0 6 0 2 42.5280 2.125543 0.0032 0.000154 43.5819 2.076516 2 -4 1 2 43.5828 2.076476 0.0009 0.000041 49.2394 1.850185 -4 0 3 2 49.2409 1.850132 0.0015 0.000052 50.6060 1.803346 1 1 3 2 50.6018 1.803486 -0.0042 -0.000140 51.1636 1.784981 -2 0 4 2 51.1651 1.784932 0.0015 0.000049 52.5312 1.741655 -4 -4 2 2 52.5293 1.741714 -0.0019 -0.000059 54.3842 1.686571 -2 2 4 2 54.3818 1.686638 -0.0024 -0.000067 69.9502 1.344342 4 0 2 2 69.9519 1.344313 0.0017 0.000029 70.9264 1.328206 -1 -3 5 2 70.9280 1.328179 0.0016 0.000027 rmse = 0.00005005335 A =8.1409(5) B =12.789(1) C =7.1598(3) Alpha =94.265(6) Beta =116.589(4) Gamma =87.679(6) Volume = 664.74(6)