****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050600 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.089 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.7972 3.600180 4 0 0 2 24.8085 3.598553 0.0113 0.001627 29.9929 2.985443 3 1 1 2 30.0019 2.984565 0.0090 0.000878 31.1307 2.878561 0 2 0 2 31.1219 2.879361 -0.0088 -0.000800 35.3583 2.542604 0 0 2 2 35.3586 2.542582 0.0003 0.000022 35.8949 2.505721 0 2 1 2 35.8970 2.505579 0.0021 0.000142 43.2805 2.092820 3 1 2 2 43.2767 2.092996 -0.0038 -0.000176 49.4934 1.843196 6 2 0 2 49.4954 1.843126 0.0020 0.000070 51.3042 1.782198 3 3 0 2 51.3030 1.782235 -0.0012 -0.000038 63.0655 1.474711 9 1 1 2 63.0614 1.474797 -0.0041 -0.000085 88.3401 1.106351 9 3 2 2 88.3420 1.106332 0.0019 0.000019 rmse = 0.00005320631 A = 14.3942(9) B = 5.7587(4) C = 5.0851(6) Alpha = 90. Beta = 90. Gamma = 90. Volume = 421.52(4)