****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040020 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.059 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 27.3542 3.264655 0 4 0 2 27.3383 3.266527 -0.0159 -0.001872 41.5039 2.176934 0 6 0 2 41.4890 2.177685 -0.0149 -0.000751 49.2937 1.849181 0 6 2 2 49.2831 1.849553 -0.0106 -0.000372 37.6552 2.390466 -4 0 3 2 37.6447 2.391111 -0.0105 -0.000645 74.3537 1.275588 3 5 4 2 74.3450 1.275715 -0.0087 -0.000127 13.0106 6.829972 2 0 0 2 13.0027 6.834139 -0.0079 -0.004167 71.0117 1.327239 6 8 0 2 71.0041 1.327362 -0.0076 -0.000123 59.9253 1.543694 0 4 4 2 59.9181 1.543862 -0.0072 -0.000169 87.1795 1.117785 6 4 4 2 87.1744 1.117836 -0.0051 -0.000052 23.6830 3.763029 -1 3 1 2 23.6795 3.763573 -0.0035 -0.000544 67.5789 1.386117 -9 5 2 2 67.5759 1.386172 -0.0030 -0.000055 54.6105 1.680846 -6 2 4 2 54.6079 1.680921 -0.0026 -0.000075 47.0930 1.930444 2 6 1 2 47.0904 1.930543 -0.0026 -0.000099 40.7352 2.216282 -6 2 2 2 40.7330 2.216396 -0.0022 -0.000114 26.5524 3.361612 -3 1 2 2 26.5506 3.361841 -0.0018 -0.000230 73.3133 1.291114 7 5 2 2 73.3115 1.291141 -0.0018 -0.000028 24.3623 3.659363 -4 0 1 2 24.3608 3.659591 -0.0015 -0.000229 32.0356 2.796576 -4 2 2 2 32.0341 2.796707 -0.0015 -0.000131 27.9318 3.198300 -3 3 1 2 27.9305 3.198449 -0.0013 -0.000149 36.5556 2.459926 -2 4 2 2 36.5547 2.459983 -0.0009 -0.000057 53.6559 1.708509 8 0 0 2 53.6550 1.708535 -0.0009 -0.000026 36.9129 2.436893 -4 4 1 2 36.9121 2.436945 -0.0008 -0.000052 30.3620 2.947110 2 4 0 2 30.3613 2.947177 -0.0007 -0.000068 19.8030 4.492910 -2 2 1 2 19.8023 4.493069 -0.0007 -0.000159 78.0400 1.224245 0 10 2 2 78.0393 1.224254 -0.0007 -0.000009 31.1261 2.876343 -5 1 1 2 31.1254 2.876404 -0.0007 -0.000061 35.3898 2.538379 1 3 2 2 35.3896 2.538391 -0.0002 -0.000011 54.9951 1.669985 1 5 3 2 54.9952 1.669981 0.0001 0.000004 77.6083 1.229978 -9 7 2 2 77.6088 1.229972 0.0005 0.000006 17.6502 5.037613 1 1 1 2 17.6512 5.037328 0.0010 0.000286 28.3825 3.148422 3 3 0 2 28.3838 3.148281 0.0013 0.000141 18.8329 4.722833 2 2 0 2 18.8345 4.722421 0.0016 0.000411 34.9106 2.572177 2 4 1 2 34.9127 2.572030 0.0021 0.000147 34.1402 2.628538 3 3 1 2 34.1433 2.628304 0.0031 0.000235 59.0594 1.564267 7 5 0 2 59.0628 1.564185 0.0034 0.000081 45.2568 2.004511 1 5 2 2 45.2606 2.004351 0.0038 0.000160 29.5310 3.028290 4 2 0 2 29.5349 3.027901 0.0039 0.000388 14.3538 6.191056 -2 0 1 2 14.3581 6.189199 0.0043 0.001858 47.7154 1.906675 2 2 3 2 47.7206 1.906477 0.0052 0.000197 80.9077 1.187898 9 3 2 2 80.9149 1.187811 0.0072 0.000087 42.0162 2.151530 6 2 0 2 42.0265 2.151027 0.0103 0.000503 9.4051 9.455283 1 1 0 2 9.4155 9.444843 0.0104 0.010440 68.7572 1.365189 0 6 4 2 68.7676 1.365008 0.0104 0.000181 65.7128 1.420922 -2 6 4 2 65.7232 1.420721 0.0104 0.000201 58.4357 1.579485 -2 8 1 2 58.4471 1.579203 0.0114 0.000282 50.9772 1.791922 -1 5 3 2 50.9888 1.791541 0.0116 0.000381 21.4382 4.152810 1 3 0 2 21.4540 4.149785 0.0158 0.003025 rmse = 0.00007111669 A = 14.7456(7) B = 13.0661(5) C = 7.5598(4) Alpha = 90. Beta = 112.037(4) Gamma = 90. Volume = 1350.12(8)