****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070485 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.032 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.3779 7.163316 2 0 0 2 12.3826 7.160612 0.0047 0.002704 13.4393 6.598523 0 2 1 2 13.4444 6.596012 0.0051 0.002512 16.0682 5.522231 2 2 0 2 16.0691 5.521933 0.0009 0.000298 18.3015 4.851912 2 2 1 2 18.3034 4.851424 0.0019 0.000488 19.2548 4.613393 1 1 2 2 19.2509 4.614323 -0.0039 -0.000930 20.2732 4.383520 0 2 2 2 20.2767 4.382765 0.0035 0.000755 20.4945 4.336610 0 4 0 2 20.4940 4.336718 -0.0005 -0.000108 21.4643 4.142522 2 0 2 2 21.4637 4.142642 -0.0006 -0.000119 24.1455 3.687641 1 3 2 2 24.1480 3.687259 0.0025 0.000383 24.8794 3.580360 4 0 0 2 24.8798 3.580306 0.0004 0.000054 25.5760 3.484279 2 4 1 2 25.5752 3.484383 -0.0008 -0.000104 26.9510 3.309346 4 2 0 2 26.9503 3.309435 -0.0007 -0.000089 27.5654 3.236878 1 1 3 2 27.5626 3.237197 -0.0028 -0.000318 27.8872 3.200211 1 5 1 2 27.8878 3.200140 0.0006 0.000071 28.3730 3.146450 4 2 1 2 28.3712 3.146641 -0.0018 -0.000191 29.8358 2.995266 2 4 2 2 29.8329 2.995551 -0.0029 -0.000286 30.5585 2.925981 4 0 2 2 30.5552 2.926294 -0.0033 -0.000313 30.9872 2.886429 2 2 3 2 30.9865 2.886490 -0.0007 -0.000060 31.8593 2.809300 1 5 2 2 31.8613 2.809132 0.0020 0.000168 32.2871 2.773010 4 2 2 2 32.2904 2.772737 0.0033 0.000273 32.8371 2.727764 3 1 3 2 32.8415 2.727411 0.0044 0.000353 33.1253 2.704665 3 5 1 2 33.1193 2.705138 -0.0060 -0.000474 33.6435 2.664141 4 4 1 2 33.6414 2.664301 -0.0021 -0.000160 35.3457 2.539526 0 0 4 2 35.3469 2.539442 0.0012 0.000084 35.7367 2.512607 0 6 2 2 35.7372 2.512574 0.0005 0.000034 37.0653 2.425459 4 4 2 2 37.0613 2.425712 -0.0040 -0.000253 37.5796 2.393410 2 0 4 2 37.5799 2.393390 0.0003 0.000020 40.0824 2.249425 4 6 0 2 40.0840 2.249338 0.0016 0.000087 40.5653 2.223733 3 1 4 2 40.5703 2.223468 0.0050 0.000265 42.0313 2.149440 3 7 1 2 42.0277 2.149615 -0.0036 -0.000175 42.2292 2.139816 4 4 3 2 42.2304 2.139758 0.0012 0.000058 44.2134 2.048210 6 4 1 2 44.2153 2.048125 0.0019 0.000085 44.5516 2.033433 2 8 1 2 44.5548 2.033293 0.0032 0.000140 44.9897 2.014630 4 2 4 2 44.9888 2.014668 -0.0009 -0.000038 45.4809 1.993992 0 8 2 2 45.4755 1.994215 -0.0054 -0.000223 45.8665 1.978110 0 2 5 2 45.8687 1.978019 0.0022 0.000091 46.9886 1.933422 6 4 2 2 46.9840 1.933600 -0.0046 -0.000178 48.4813 1.877284 1 9 1 2 48.4808 1.877302 -0.0005 -0.000017 49.9714 1.824704 4 8 1 2 49.9756 1.824560 0.0042 0.000145 50.3680 1.811253 6 6 1 2 50.3711 1.811150 0.0031 0.000104 51.0048 1.790110 8 0 0 2 51.0035 1.790153 -0.0013 -0.000043 51.9329 1.760260 1 7 4 2 51.9369 1.760134 0.0040 0.000126 52.6039 1.739362 6 0 4 2 52.6089 1.739210 0.0050 0.000152 52.8941 1.730495 6 6 2 2 52.8938 1.730505 -0.0003 -0.000010 53.5782 1.709989 0 10 1 2 53.5801 1.709932 0.0019 0.000057 55.2139 1.663109 2 10 1 2 55.2117 1.663169 -0.0022 -0.000060 56.1880 1.636548 4 4 5 2 56.1966 1.636318 0.0086 0.000229 56.5614 1.626620 4 8 3 2 56.5597 1.626666 -0.0017 -0.000045 57.0397 1.614104 6 4 4 2 57.0346 1.614235 -0.0051 -0.000131 57.5835 1.600139 2 10 2 2 57.5862 1.600070 0.0027 0.000069 59.6624 1.549221 1 11 1 2 59.6643 1.549176 0.0019 0.000045 60.4758 1.530305 4 0 6 2 60.4679 1.530485 -0.0079 -0.000180 61.9321 1.497751 1 11 2 2 61.9299 1.497800 -0.0022 -0.000049 62.4455 1.486659 8 4 3 2 62.4445 1.486680 -0.0010 -0.000021 62.6377 1.482556 0 8 5 2 62.6389 1.482532 0.0012 0.000025 63.5706 1.463018 8 0 4 2 63.5643 1.463147 -0.0063 -0.000129 63.8140 1.458020 8 6 2 2 63.8173 1.457953 0.0033 0.000067 68.5284 1.368707 5 11 1 2 68.5206 1.368844 -0.0078 -0.000138 69.7407 1.347839 10 4 1 2 69.7391 1.347865 -0.0016 -0.000026 71.4858 1.319147 0 10 5 2 71.4823 1.319202 -0.0035 -0.000055 72.4381 1.304125 10 2 3 2 72.4462 1.303999 0.0081 0.000125 81.0776 1.185501 4 12 4 2 81.0836 1.185428 0.0060 0.000072 85.9745 1.130054 10 4 5 2 85.9722 1.130078 -0.0023 -0.000024 rmse = 0.00004168258 A =14.3212(3) B =17.3469(3) C =10.1578(3) Alpha =90 Beta =90 Gamma =90 Volume = 2523.48(7)