****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070304 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.016 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 22.1155 4.018926 1 1 0 2 22.1073 4.020394 -0.0082 -0.001469 27.1599 3.282424 1 1 1 2 27.1581 3.282638 -0.0018 -0.000215 31.4643 2.842278 2 0 0 2 31.4578 2.842848 -0.0065 -0.000570 35.2862 2.542552 2 1 0 2 35.2838 2.542721 -0.0024 -0.000169 38.7785 2.321141 2 1 1 2 38.7779 2.321176 -0.0006 -0.000035 45.0791 2.010159 2 2 0 2 45.0782 2.010197 -0.0009 -0.000039 50.7443 1.798160 3 0 1 2 50.7499 1.797975 0.0056 0.000185 53.4180 1.714263 3 1 1 2 53.4167 1.714302 -0.0013 -0.000039 55.9837 1.641604 2 2 2 2 55.9943 1.641319 0.0106 0.000285 58.4968 1.576903 3 0 2 2 58.4958 1.576928 -0.0010 -0.000025 60.9287 1.519641 3 2 1 2 60.9320 1.519566 0.0033 0.000074 74.6066 1.271248 4 0 2 2 74.5989 1.271360 -0.0077 -0.000112 76.7680 1.240745 4 2 1 2 76.7698 1.240721 0.0018 0.000025 78.9253 1.212146 3 3 2 2 78.9215 1.212195 -0.0038 -0.000049 89.5044 1.094236 5 1 1 2 89.5068 1.094213 0.0024 0.000023 rmse = 0.00005657444 A =5.6857(1) B =5.6857(1) C =5.6857(1) Alpha =90 Beta =90 Gamma =90 Volume = 183.802(9)