****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070254 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.062 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.0909 7.351373 1 1 0 2 12.1016 7.344860 0.0107 0.006512 24.2772 3.672385 2 2 0 2 24.2769 3.672430 -0.0003 -0.000045 27.1784 3.285702 3 1 0 2 27.1867 3.284721 0.0083 0.000981 29.8317 2.998620 2 2 2 2 29.8326 2.998527 0.0009 0.000093 32.2843 2.775759 3 2 1 2 32.2803 2.776096 -0.0040 -0.000338 36.7336 2.448548 3 3 0 2 36.7377 2.448287 0.0041 0.000261 38.7958 2.322800 4 2 0 2 38.7984 2.322649 0.0026 0.000152 42.6688 2.120189 4 2 2 2 42.6669 2.120279 -0.0019 -0.000090 44.5061 2.036712 4 3 1 2 44.4972 2.037098 -0.0089 -0.000386 47.9926 1.896382 5 2 1 2 47.9912 1.896435 -0.0014 -0.000053 49.6702 1.836109 4 4 0 2 49.6671 1.836215 -0.0031 -0.000107 58.9882 1.566045 6 2 2 2 58.9930 1.565930 0.0048 0.000115 61.8930 1.499259 4 4 4 2 61.8928 1.499263 -0.0002 -0.000004 63.3088 1.469063 5 4 3 2 63.3132 1.468972 0.0044 0.000091 64.7136 1.440494 6 4 0 2 64.7160 1.440446 0.0024 0.000048 67.4826 1.387906 6 4 2 2 67.4748 1.388048 -0.0078 -0.000142 71.5118 1.319211 7 3 2 2 71.5140 1.319176 0.0022 0.000035 rmse = 0.00004829832 A =10.3872(2) B =10.3872(2) C =10.3872(2) Alpha =90 Beta =90 Gamma =90 Volume = 1120.72(6)