****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070561 Symmetry constraint is: MONOCLINIC3 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.049 Number of iterations = 4 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.6540 5.033548 0 -2 1 2 17.6589 5.032152 0.0049 0.001396 19.9995 4.446753 0 -2 2 2 20.0008 4.446462 0.0013 0.000291 21.2691 4.183485 1 -1 1 2 21.2703 4.183253 0.0012 0.000232 23.0075 3.870496 1 0 2 2 23.0071 3.870561 -0.0004 -0.000065 25.5731 3.486964 1 1 2 2 25.5711 3.487233 -0.0020 -0.000269 25.8502 3.450140 1 2 0 2 25.8529 3.449780 0.0027 0.000360 26.6149 3.352537 0 0 4 2 26.6196 3.351949 0.0047 0.000588 27.6689 3.226949 1 -1 3 2 27.6710 3.226710 0.0021 0.000239 30.6453 2.919474 1 -2 3 2 30.6409 2.919880 -0.0044 -0.000406 32.3771 2.766923 1 -3 1 2 32.3746 2.767131 -0.0025 -0.000207 32.5761 2.750448 1 -1 4 2 32.5757 2.750480 -0.0004 -0.000031 32.7285 2.737969 1 3 0 2 32.7335 2.737561 0.0050 0.000408 34.4546 2.604455 1 3 1 2 34.4515 2.604681 -0.0031 -0.000227 35.3085 2.543313 1 1 4 2 35.3069 2.543424 -0.0016 -0.000111 35.7423 2.513390 1 -3 3 2 35.7426 2.513370 0.0003 0.000020 37.3690 2.407489 1 3 2 2 37.3636 2.407821 -0.0054 -0.000333 38.1366 2.360716 1 -1 5 2 38.1380 2.360633 0.0014 0.000082 39.0578 2.307061 2 1 0 2 39.0577 2.307069 -0.0001 -0.000007 40.0292 2.253218 1 -4 1 2 40.0297 2.253188 0.0005 0.000029 41.2601 2.188716 1 3 3 2 41.2550 2.188977 -0.0051 -0.000260 41.9703 2.153264 2 1 2 2 41.9756 2.153006 0.0053 0.000258 46.6905 1.945751 2 -3 1 2 46.6870 1.945889 -0.0035 -0.000138 48.4456 1.879209 1 -5 1 2 48.4399 1.879417 -0.0057 -0.000208 50.9399 1.792802 1 5 1 2 50.9382 1.792857 -0.0017 -0.000054 54.0340 1.697124 1 -3 7 2 54.0356 1.697079 0.0016 0.000045 57.0699 1.613764 1 3 6 2 57.0779 1.613558 0.0080 0.000206 59.8769 1.544580 2 -4 5 2 59.8785 1.544544 0.0016 0.000036 60.3012 1.534714 0 -4 8 2 60.2984 1.534780 -0.0028 -0.000066 62.3217 1.489684 0 0 9 2 62.3184 1.489755 -0.0033 -0.000072 65.0447 1.433699 3 -3 1 2 65.0517 1.433562 0.0070 0.000137 66.9218 1.397940 1 -7 2 2 66.9258 1.397866 0.0040 0.000074 78.1614 1.222508 2 -5 8 2 78.1584 1.222547 -0.0030 -0.000040 81.1326 1.185042 4 0 0 2 81.1260 1.185122 -0.0066 -0.000080 84.6700 1.144296 3 -5 6 2 84.6771 1.144218 0.0071 0.000078 86.3227 1.126564 2 -8 2 2 86.3198 1.126594 -0.0029 -0.000030 rmse = 0.00004686615 A =4.7405(1) B =10.2439(3) C =13.6534(4) Alpha =100.883(3) Beta =90 Gamma =90 Volume = 651.10(3)