****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040135 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.042 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.5148 7.706211 1 1 1 2 11.5124 7.707804 -0.0024 -0.001593 15.4205 5.756777 1 1 3 2 15.4208 5.756653 0.0003 0.000124 15.5821 5.697276 0 2 2 2 15.5843 5.696465 0.0022 0.000811 18.4616 4.812633 2 0 2 2 18.4634 4.812175 0.0018 0.000457 21.2077 4.194035 1 1 5 2 21.2101 4.193567 0.0024 0.000469 21.9109 4.060741 2 2 0 2 21.9132 4.060327 0.0023 0.000414 22.7200 3.917662 1 3 1 2 22.7143 3.918641 -0.0057 -0.000979 23.1015 3.853705 2 2 2 2 23.1003 3.853902 -0.0012 -0.000197 24.9672 3.569318 1 3 3 2 24.9629 3.569927 -0.0043 -0.000609 25.8723 3.446266 0 2 6 2 25.8713 3.446392 -0.0010 -0.000126 26.7413 3.336039 3 1 1 2 26.7415 3.336018 0.0002 0.000021 28.6865 3.113767 3 1 3 2 28.6948 3.112880 0.0083 0.000887 28.9751 3.083361 1 3 5 2 28.9708 3.083814 -0.0043 -0.000453 31.4264 2.847901 0 4 4 2 31.4227 2.848232 -0.0037 -0.000331 34.9265 2.569760 3 3 3 2 34.9334 2.569268 0.0069 0.000492 35.9088 2.501602 2 4 4 2 35.9070 2.501727 -0.0018 -0.000125 37.0712 2.425699 3 1 7 2 37.0673 2.425943 -0.0039 -0.000244 37.3878 2.405860 4 0 4 2 37.3841 2.406088 -0.0037 -0.000228 39.3737 2.288839 0 2 10 2 39.3799 2.288491 0.0062 0.000348 46.3380 1.959448 2 6 2 2 46.3412 1.959321 0.0032 0.000127 51.2511 1.782394 3 5 7 2 51.2527 1.782342 0.0016 0.000052 52.0729 1.756158 5 3 5 2 52.0710 1.756217 -0.0019 -0.000059 53.9757 1.698605 1 7 5 2 53.9769 1.698570 0.0012 0.000036 55.7753 1.647946 3 5 9 2 55.7701 1.648086 -0.0052 -0.000140 62.9927 1.475252 6 2 8 2 62.9941 1.475223 0.0014 0.000029 rmse = 0.00003253031 A = 10.4668(4) B = 12.8711(5) C = 24.485(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 3298.6(2)