****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050253 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.020 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 32.1317 2.785100 0 4 1 2 32.1439 2.784068 0.0122 0.001032 35.9776 2.495541 2 -2 1 2 35.9866 2.494938 0.0090 0.000603 51.1521 1.784920 -2 0 4 2 51.1597 1.784671 0.0076 0.000249 14.9930 5.912034 -1 -1 1 2 15.0004 5.909117 0.0074 0.002917 43.5779 2.076091 2 -4 1 2 43.5827 2.075875 0.0048 0.000216 28.3299 3.149881 -2 2 0 2 28.3364 3.149178 0.0065 0.000703 15.8664 5.588088 -1 1 1 2 15.8719 5.586177 0.0055 0.001911 22.0709 4.027765 -2 0 1 2 22.0754 4.026961 0.0045 0.000803 23.0832 3.853213 1 -1 1 2 23.0854 3.852857 0.0022 0.000356 47.1564 1.926481 2 -2 2 2 47.1578 1.926428 0.0014 0.000053 66.0032 1.414621 1 1 4 2 66.0036 1.414613 0.0004 0.000007 25.4098 3.505146 -1 -1 2 2 25.4116 3.504896 0.0018 0.000250 54.3669 1.686684 -2 2 4 2 54.3671 1.686679 0.0002 0.000005 31.5127 2.838417 -1 -3 2 2 31.5133 2.838364 0.0006 0.000052 35.0375 2.560355 -2 -4 1 2 35.0387 2.560267 0.0012 0.000088 50.5956 1.803247 1 1 3 2 50.5941 1.803298 -0.0015 -0.000051 36.9900 2.429493 -1 -5 1 2 36.9882 2.429604 -0.0018 -0.000111 28.1391 3.170819 2 2 0 2 28.1398 3.170739 0.0007 0.000080 39.5497 2.277869 -1 1 3 2 39.5471 2.278016 -0.0026 -0.000146 23.5562 3.776835 1 1 1 2 23.5535 3.777255 -0.0027 -0.000421 36.7836 2.442657 -2 4 1 2 36.7780 2.443019 -0.0056 -0.000362 31.2405 2.862541 1 3 1 2 31.2362 2.862922 -0.0043 -0.000381 33.9620 2.638983 -1 3 2 2 33.9562 2.639423 -0.0058 -0.000439 35.7436 2.511349 1 -1 2 2 35.7387 2.511679 -0.0049 -0.000330 26.4258 3.372539 -1 1 2 2 26.4193 3.373357 -0.0065 -0.000819 49.2532 1.849227 -4 0 3 2 49.2488 1.849382 -0.0044 -0.000155 40.5349 2.224722 1 -3 2 2 40.5218 2.225410 -0.0131 -0.000688 rmse = 0.00005279044 A =8.1365(9) B =12.788(1) C =7.1584(4) Alpha =94.228(9) Beta =116.583(4) Gamma =87.704(9) Volume = 664.23(7)