****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050554 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.050 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.9021 8.970538 0 0 1 2 9.9140 8.959743 0.0119 0.010794 13.2675 6.693043 0 1 0 2 13.2650 6.694321 -0.0025 -0.001278 13.5562 6.550616 1 0 0 2 13.5629 6.547385 0.0067 0.003231 14.8425 5.983757 1 0 1 2 14.8408 5.984439 -0.0017 -0.000682 15.4572 5.746375 1 1 0 2 15.4709 5.741301 0.0137 0.005074 19.3058 4.605654 1 1 2 2 19.3133 4.603877 0.0075 0.001777 24.2726 3.671337 1 -1 1 2 24.2695 3.671802 -0.0031 -0.000465 25.9965 3.431186 2 1 0 2 26.0082 3.429668 0.0117 0.001517 26.1750 3.408145 2 1 2 2 26.1814 3.407328 0.0064 0.000817 32.8810 2.725703 2 2 3 2 32.8692 2.726657 -0.0118 -0.000954 35.5966 2.523446 1 3 1 2 35.5856 2.524200 -0.0110 -0.000754 38.4019 2.345070 2 -1 2 2 38.4058 2.344842 0.0039 0.000227 39.4942 2.282609 -1 -1 3 2 39.4942 2.282608 0.0000 0.000001 43.9279 2.061689 0 3 3 2 43.9279 2.061689 0.0000 -0.000001 44.9756 2.016012 -3 0 1 2 44.9701 2.016245 -0.0055 -0.000234 50.1734 1.818450 0 -3 2 2 50.1763 1.818350 0.0029 0.000100 54.9091 1.672140 0 -2 4 2 54.9065 1.672213 -0.0026 -0.000073 58.9639 1.566351 -1 2 5 2 58.9659 1.566302 0.0020 0.000049 62.2833 1.490538 3 5 3 2 62.2855 1.490490 0.0022 0.000048 rmse = 0.00005489315 A =7.4157(9) B =7.6381(5) C =9.898(1) Alpha =68.486(6) Beta =69.59(1) Gamma =65.143(8) Volume = 460.48(5)