****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040050 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.019 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.5299 6.099261 1 1 0 2 14.5281 6.100024 -0.0018 -0.000764 19.9951 4.441187 2 0 0 2 19.9923 4.441810 -0.0028 -0.000623 20.3927 4.355403 -1 1 1 2 20.3918 4.355599 -0.0009 -0.000196 21.1791 4.195278 0 2 0 2 21.1782 4.195462 -0.0009 -0.000184 25.8839 3.441832 1 1 1 2 25.8826 3.442005 -0.0013 -0.000174 28.0016 3.185979 0 2 1 2 27.9986 3.186316 -0.0030 -0.000338 29.2800 3.049627 2 2 0 2 29.2762 3.050012 -0.0038 -0.000386 30.6383 2.917365 -2 2 1 2 30.6372 2.917467 -0.0011 -0.000102 31.2826 2.858695 -3 1 1 2 31.2851 2.858471 0.0025 0.000223 32.0471 2.792181 3 1 0 2 32.0443 2.792420 -0.0028 -0.000239 33.5825 2.667876 1 3 0 2 33.5826 2.667868 0.0001 0.000008 35.2130 2.547920 -2 0 2 2 35.2124 2.547960 -0.0006 -0.000040 36.6855 2.448905 0 0 2 2 36.6847 2.448958 -0.0008 -0.000053 38.2635 2.351411 2 2 1 2 38.2654 2.351300 0.0019 0.000111 40.6067 2.220901 4 0 0 2 40.6066 2.220905 -0.0001 -0.000004 42.1286 2.144086 3 1 1 2 42.1229 2.144362 -0.0057 -0.000276 42.9026 2.107163 1 1 2 2 42.9116 2.106741 0.0090 0.000422 47.1109 1.928199 0 4 1 2 47.1079 1.928315 -0.0030 -0.000116 48.8501 1.863511 -2 4 1 2 48.8465 1.863640 -0.0036 -0.000129 49.3409 1.846110 -5 1 1 2 49.3422 1.846065 0.0013 0.000045 49.8778 1.827480 -4 2 2 2 49.8850 1.827235 0.0072 0.000245 52.6251 1.738325 5 1 0 2 52.6297 1.738185 0.0046 0.000140 55.7100 1.649118 1 5 0 2 55.7136 1.649019 0.0036 0.000099 58.8971 1.567220 -5 3 1 2 58.8906 1.567377 -0.0065 -0.000157 60.6939 1.525038 4 4 0 2 60.6953 1.525006 0.0014 0.000032 66.8599 1.398536 0 6 0 2 66.8625 1.398487 0.0026 0.000049 69.0254 1.359839 -3 5 2 2 69.0242 1.359859 -0.0012 -0.000020 69.9185 1.344633 4 2 2 2 69.9176 1.344649 -0.0009 -0.000015 70.2772 1.338644 -2 4 3 2 70.2746 1.338687 -0.0026 -0.000042 70.8171 1.329754 5 3 1 2 70.8171 1.329754 0.0000 0.000000 rmse = 0.00003829070 A = 9.4638(3) B = 8.3909(2) C = 5.2178(2) Alpha = 90. Beta = 110.168(3) Gamma = 90. Volume = 388.94(2)