****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050083 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.045 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.4023 6.622974 0 2 1 2 13.4025 6.622899 0.0002 0.000075 15.1289 5.868548 -1 1 1 2 15.1265 5.869464 -0.0024 -0.000916 18.7385 4.742738 0 4 0 2 18.7395 4.742475 0.0010 0.000264 19.2110 4.626871 0 0 2 2 19.2151 4.625895 0.0041 0.000975 20.4947 4.339237 1 1 1 2 20.4940 4.339382 -0.0007 -0.000144 21.0838 4.219050 0 4 1 2 21.0774 4.220313 -0.0064 -0.001263 21.3859 4.160004 0 2 2 2 21.3975 4.157766 0.0116 0.002238 24.4531 3.643755 1 3 1 2 24.4562 3.643304 0.0031 0.000451 26.9531 3.310628 0 4 2 2 26.9463 3.311450 -0.0068 -0.000822 28.0102 3.187842 -1 1 3 2 28.0114 3.187709 0.0012 0.000132 28.2684 3.159262 1 1 2 2 28.2689 3.159213 0.0005 0.000050 29.1399 3.066584 2 0 0 2 29.1512 3.065417 0.0113 0.001167 29.8889 2.991305 0 6 1 2 29.8841 2.991779 -0.0048 -0.000474 31.3211 2.857517 1 3 2 2 31.3155 2.858016 -0.0056 -0.000499 33.3542 2.687604 -2 4 1 2 33.3595 2.687188 0.0053 0.000416 34.3745 2.610026 0 6 2 2 34.3717 2.610236 -0.0028 -0.000210 34.8059 2.578616 -2 2 3 2 34.8120 2.578181 0.0061 0.000435 35.1412 2.554745 2 2 1 2 35.1507 2.554074 0.0095 0.000671 37.1588 2.420366 1 1 3 2 37.1527 2.420748 -0.0061 -0.000383 39.7165 2.270016 -2 6 1 2 39.7165 2.270015 0.0000 0.000001 41.6348 2.169639 2 2 2 2 41.6338 2.169691 -0.0010 -0.000052 43.5429 2.078785 0 4 4 2 43.5407 2.078883 -0.0022 -0.000098 43.8779 2.063671 -1 5 4 2 43.8811 2.063526 0.0032 0.000145 45.4797 1.994571 -1 9 1 2 45.4773 1.994671 -0.0024 -0.000100 46.4145 1.956514 -3 3 3 2 46.4152 1.956488 0.0007 0.000026 47.7381 1.905259 1 9 1 2 47.7322 1.905482 -0.0059 -0.000223 47.9565 1.897083 0 10 0 2 47.9590 1.896990 0.0025 0.000093 49.5016 1.841371 2 2 3 2 49.5006 1.841407 -0.0010 -0.000035 52.0973 1.755487 0 10 2 2 52.1083 1.755144 0.0110 0.000344 53.1304 1.723733 0 4 5 2 53.1283 1.723797 -0.0021 -0.000064 54.3803 1.686997 -3 5 4 2 54.3796 1.687017 -0.0007 -0.000021 54.8293 1.674227 3 5 1 2 54.8261 1.674318 -0.0032 -0.000091 55.4935 1.655735 0 8 4 2 55.4939 1.655725 0.0004 0.000010 56.0875 1.639585 -2 10 1 2 56.0810 1.639760 -0.0065 -0.000175 58.1774 1.585517 1 7 4 2 58.1822 1.585398 0.0048 0.000119 60.4934 1.530193 -2 4 6 2 60.4864 1.530352 -0.0070 -0.000159 62.0343 1.495804 0 12 2 2 62.0303 1.495890 -0.0040 -0.000086 62.7230 1.481014 -2 8 5 2 62.7254 1.480964 0.0024 0.000050 81.0631 1.185830 -1 11 6 2 81.0669 1.185784 0.0038 0.000046 rmse = 0.00004843442 A = 6.5228(4) B = 18.9698(6) C = 9.8433(4) Alpha = 90. Beta = 109.965(4) Gamma = 90. Volume = 1144.79(6)