****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060083 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 13.2855 6.665561 0 0 1 2 13.2992 6.658738 0.0137 0.006823 7.845411.279052 0 1 0 2 7.8556 11.264339 0.0102 0.014713 29.6813 3.008701 2 -2 1 2 29.6841 3.008427 0.0028 0.000274 44.6950 2.026447 -3 2 2 2 44.6969 2.026365 0.0019 0.000081 12.8264 6.903345 -1 1 0 2 12.8281 6.902418 0.0017 0.000926 31.0900 2.875453 -1 4 0 2 31.0913 2.875338 0.0013 0.000115 36.7947 2.441512 -3 2 0 2 36.7938 2.441571 -0.0009 -0.000059 34.1585 2.623738 -1 4 1 2 34.1574 2.623823 -0.0011 -0.000086 28.6344 3.116329 -1 0 2 2 28.6296 3.116840 -0.0048 -0.000511 25.8127 3.450410 -2 2 0 2 25.8066 3.451209 -0.0061 -0.000800 rmse = 0.00003960044 A =7.467(2) B =11.630(3) C =6.682(2) Alpha =91.63(3) Beta =93.92(2) Gamma =104.17(8) Volume = 560.7(5)