****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070705 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.047 Number of iterations = 1 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.6119 9.149460 0 1 0 2 9.6157 9.145834 0.0038 0.003626 11.1144 7.920928 -1 1 0 2 11.1201 7.916911 0.0057 0.004017 18.4292 4.798175 -1 2 0 2 18.4272 4.798697 -0.0020 -0.000521 19.3501 4.572402 0 2 0 2 19.3479 4.572917 -0.0022 -0.000515 22.3960 3.958256 -2 2 0 2 22.3949 3.958456 -0.0011 -0.000200 27.3906 3.247998 -1 3 0 2 27.3931 3.247708 0.0025 0.000290 29.1270 3.058510 1 -3 1 2 29.1264 3.058575 -0.0006 -0.000066 32.2402 2.770353 -2 3 1 2 32.2397 2.770393 -0.0005 -0.000040 41.4183 2.175895 0 1 4 2 41.4184 2.175887 0.0001 0.000007 43.9457 2.056571 3 1 4 2 43.9456 2.056576 -0.0001 -0.000005 53.7786 1.701779 6 -2 2 2 53.7787 1.701777 0.0001 0.000002 rmse = 0.00001360040 A =10.2145(2) B =9.7449(4) C =9.3679(8) Alpha =91.05(1) Beta =69.53(1) Gamma =109.23(2) Volume = 819.9(1)