****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050240 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.029 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.9510 5.932010 1 0 0 2 14.9539 5.930861 0.0029 0.001149 15.3007 5.796953 0 2 1 2 15.3106 5.793224 0.0099 0.003729 19.1269 4.643311 -1 2 1 2 19.1375 4.640761 0.0106 0.002549 19.6293 4.525411 -1 0 2 2 19.6269 4.525958 -0.0024 -0.000547 23.5436 3.780209 1 2 1 2 23.5503 3.779155 0.0067 0.001054 24.4195 3.646403 0 4 0 2 24.4196 3.646383 0.0001 0.000021 26.1886 3.403681 0 3 2 2 26.1827 3.404434 -0.0059 -0.000752 26.9289 3.311667 -1 3 2 2 26.9202 3.312720 -0.0087 -0.001054 28.7472 3.105988 1 4 0 2 28.7446 3.106261 -0.0026 -0.000273 29.7481 3.003621 -1 2 3 2 29.7415 3.004269 -0.0066 -0.000648 30.1468 2.964761 2 0 0 2 30.1398 2.965430 -0.0070 -0.000669 30.8733 2.896565 0 4 2 2 30.8728 2.896612 -0.0005 -0.000047 31.5085 2.839551 -1 4 2 2 31.5092 2.839490 0.0007 0.000061 36.0048 2.494301 -2 2 3 2 36.0016 2.494514 -0.0032 -0.000213 36.7287 2.446745 2 2 1 2 36.7353 2.446322 0.0066 0.000423 37.2064 2.416396 1 4 2 2 37.1992 2.416846 -0.0072 -0.000450 37.7186 2.384726 0 0 4 2 37.7248 2.384350 0.0062 0.000376 38.7974 2.320813 -2 4 2 2 38.8049 2.320381 0.0075 0.000433 39.1457 2.300947 2 4 0 2 39.1507 2.300664 0.0050 0.000283 39.9976 2.253846 -1 6 1 2 39.9971 2.253874 -0.0005 -0.000028 40.8404 2.209226 2 0 2 2 40.8376 2.209371 -0.0028 -0.000145 42.4352 2.129758 1 6 1 2 42.4325 2.129887 -0.0027 -0.000129 43.3022 2.089075 -3 0 2 2 43.2967 2.089327 -0.0055 -0.000252 43.6237 2.074411 -1 4 4 2 43.6216 2.074504 -0.0021 -0.000093 45.8911 1.976989 3 0 0 2 45.8920 1.976954 0.0009 0.000035 46.5655 1.949897 -1 2 5 2 46.5744 1.949546 0.0089 0.000351 48.1425 1.889604 2 4 2 2 48.1432 1.889577 0.0007 0.000026 50.9270 1.792569 -2 6 3 2 50.9199 1.792804 -0.0071 -0.000235 53.8112 1.703045 0 8 2 2 53.8137 1.702971 0.0025 0.000073 56.1196 1.638304 -3 2 5 2 56.1229 1.638217 0.0033 0.000087 58.0876 1.587367 1 8 2 2 58.0845 1.587443 -0.0031 -0.000076 59.7558 1.546954 -3 6 3 2 59.7572 1.546920 0.0014 0.000033 63.8600 1.457022 0 4 6 2 63.8546 1.457132 -0.0054 -0.000111 66.4542 1.406270 2 8 2 2 66.4570 1.406217 0.0028 0.000053 67.1160 1.393997 -3 4 6 2 67.1133 1.394047 -0.0027 -0.000050 68.2386 1.373763 -3 8 2 2 68.2417 1.373709 0.0031 0.000054 70.2414 1.339400 0 2 7 2 70.2467 1.339312 0.0053 0.000088 71.9608 1.311554 -4 6 3 2 71.9738 1.311350 0.0130 0.000205 72.4420 1.304019 -4 6 1 2 72.4304 1.304199 -0.0116 -0.000180 83.8292 1.153402 -3 4 8 2 83.8254 1.153444 -0.0038 -0.000042 rmse = 0.00006155082 A =6.2911(3) B =14.5855(7) C =10.1167(3) Alpha =90 Beta =109.483(4) Gamma =90 Volume = 875.14(4)