****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060917 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.043 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.3866 5.108768 1 1 1 2 17.3912 5.107413 0.0046 0.001355 17.9209 4.957275 4 0 0 2 17.9287 4.955128 0.0078 0.002147 21.5478 4.128706 3 1 1 2 21.5543 4.127474 0.0065 0.001233 24.0437 3.704706 4 0 2 2 24.0505 3.703669 0.0068 0.001037 28.1521 3.171871 5 1 1 2 28.1565 3.171379 0.0044 0.000491 28.6240 3.120564 1 1 3 2 28.6227 3.120698 -0.0013 -0.000134 31.1494 2.872736 2 2 0 2 31.1486 2.872813 -0.0008 -0.000076 31.3952 2.850773 3 1 3 2 31.3950 2.850792 -0.0002 -0.000020 32.1235 2.787697 0 0 4 2 32.1254 2.787532 0.0019 0.000164 33.4090 2.683175 2 0 4 2 33.4061 2.683401 -0.0029 -0.000227 33.9316 2.642983 0 2 2 2 33.9319 2.642961 0.0003 0.000022 35.1538 2.553730 2 2 2 2 35.1541 2.553706 0.0003 0.000024 35.9938 2.495965 7 1 1 2 35.9939 2.495960 0.0001 0.000005 37.0121 2.429519 4 0 4 2 37.0126 2.429488 0.0005 0.000031 38.6166 2.332073 4 2 2 2 38.6182 2.331980 0.0016 0.000093 40.6160 2.221645 6 2 0 2 40.6178 2.221549 0.0018 0.000096 42.8899 2.108859 7 1 3 2 42.8908 2.108815 0.0009 0.000044 43.5455 2.078585 1 1 5 2 43.5379 2.078930 -0.0076 -0.000345 43.8723 2.063841 6 2 2 2 43.8746 2.063737 0.0023 0.000104 44.5718 2.033031 9 1 1 2 44.5749 2.032899 0.0031 0.000132 45.3376 2.000422 2 2 4 2 45.3345 2.000553 -0.0031 -0.000131 45.5143 1.993059 3 1 5 2 45.5140 1.993073 -0.0003 -0.000014 48.2115 1.887567 3 3 1 2 48.2115 1.887566 0.0000 0.000001 50.4928 1.807432 8 2 2 2 50.4894 1.807547 -0.0034 -0.000115 51.8282 1.763919 5 3 1 2 51.8282 1.763919 0.0000 -0.000001 53.7397 1.705549 11 1 1 2 53.7414 1.705498 0.0017 0.000050 54.5629 1.681726 7 1 5 2 54.5611 1.681777 -0.0018 -0.000051 58.1685 1.585694 10 2 2 2 58.1687 1.585690 0.0002 0.000004 64.0722 1.452985 3 3 5 2 64.0752 1.452924 0.0030 0.000060 66.7683 1.400669 12 2 2 2 66.7677 1.400680 -0.0006 -0.000012 68.2875 1.373142 13 1 3 2 68.2850 1.373186 -0.0025 -0.000044 70.6966 1.332111 8 2 6 2 70.6913 1.332198 -0.0053 -0.000087 71.3533 1.321448 0 4 4 2 71.3513 1.321480 -0.0020 -0.000033 83.2370 1.160256 5 1 9 2 83.2415 1.160206 0.0045 0.000051 87.8507 1.110793 12 4 0 2 87.8525 1.110775 0.0018 0.000018 rmse = 0.00003160955 A =19.8205(4) B =6.0034(1) C =11.1501(2) Alpha =90 Beta =90 Gamma =90 Volume = 1326.76(3)