****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040112 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.054 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.6102 6.526236 2 2 0 2 13.6071 6.527730 -0.0031 -0.001494 15.1173 5.876519 1 1 1 2 15.1115 5.878762 -0.0058 -0.002243 19.0841 4.659599 0 4 0 2 19.0789 4.660865 -0.0052 -0.001266 19.4471 4.573193 4 0 0 2 19.4521 4.572022 0.0050 0.001172 20.2783 4.387081 1 3 1 2 20.2771 4.387328 -0.0012 -0.000248 20.4563 4.349206 3 1 1 2 20.4541 4.349681 -0.0022 -0.000475 21.4350 4.152288 2 4 0 2 21.4337 4.152541 -0.0013 -0.000253 21.6879 4.104317 4 2 0 2 21.6850 4.104870 -0.0029 -0.000553 27.3580 3.263515 4 4 0 2 27.3550 3.263865 -0.0030 -0.000350 27.9598 3.194490 1 5 1 2 27.9585 3.194636 -0.0013 -0.000147 28.3561 3.150654 5 1 1 2 28.3496 3.151361 -0.0065 -0.000707 30.4359 2.939549 2 2 2 2 30.4377 2.939381 0.0018 0.000168 30.8917 2.897132 6 2 0 2 30.8923 2.897075 0.0006 0.000056 31.2614 2.863649 3 5 1 2 31.2562 2.864119 -0.0052 -0.000470 31.4919 2.843177 5 3 1 2 31.4924 2.843131 0.0005 0.000046 36.7498 2.446969 1 7 1 2 36.7525 2.446798 0.0027 0.000171 41.1692 2.193579 2 6 2 2 41.1675 2.193664 -0.0017 -0.000085 48.3984 1.881101 1 5 3 2 48.3919 1.881338 -0.0065 -0.000237 48.6299 1.872676 5 1 3 2 48.6380 1.872381 0.0081 0.000295 49.5269 1.840802 8 2 2 2 49.5293 1.840718 0.0024 0.000084 49.9263 1.826992 2 10 0 2 49.9330 1.826764 0.0067 0.000228 50.8822 1.794853 10 2 0 2 50.8899 1.794598 0.0077 0.000255 52.0865 1.756108 4 8 2 2 52.0848 1.756161 -0.0017 -0.000053 53.8607 1.702315 10 4 0 2 53.8562 1.702445 -0.0045 -0.000131 54.6379 1.679899 5 5 3 2 54.6328 1.680044 -0.0051 -0.000145 55.8567 1.646061 0 0 4 2 55.8586 1.646008 0.0019 0.000053 63.6340 1.462159 8 8 2 2 63.6351 1.462137 0.0011 0.000022 65.9306 1.416638 9 9 1 2 65.9309 1.416631 0.0003 0.000006 68.5830 1.368130 12 2 2 2 68.5891 1.368024 0.0061 0.000106 73.3425 1.290582 13 5 1 2 73.3362 1.290677 -0.0063 -0.000095 81.9772 1.175004 14 4 2 2 81.9793 1.174979 0.0021 0.000025 86.1203 1.128742 13 5 3 2 86.1168 1.128779 -0.0035 -0.000037 89.6426 1.093270 3 9 5 2 89.6429 1.093266 0.0003 0.000003 rmse = 0.00004498559 A = 18.2880(4) B = 18.6434(9) C = 6.5840(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 2244.84(9)