****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040130 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.055 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.9149 5.956507 1 1 0 2 14.9191 5.954819 0.0042 0.001688 17.9983 4.939303 0 1 1 2 17.9946 4.940304 -0.0037 -0.001001 18.1504 4.898128 1 0 1 2 18.1526 4.897541 0.0022 0.000587 20.9506 4.247641 1 1 1 2 20.9520 4.247356 0.0014 0.000286 21.4020 4.158832 2 0 0 2 21.4061 4.158048 0.0041 0.000784 23.4739 3.795378 1 2 0 2 23.4745 3.795284 0.0006 0.000094 23.8418 3.737504 2 1 0 2 23.8406 3.737693 -0.0012 -0.000189 29.5140 3.029508 0 0 2 2 29.5096 3.029948 -0.0044 -0.000440 30.0426 2.977299 2 2 0 2 30.0415 2.977410 -0.0011 -0.000111 33.2011 2.700456 1 1 2 2 33.2009 2.700470 -0.0002 -0.000014 34.0342 2.636129 3 1 0 2 34.0314 2.636340 -0.0028 -0.000211 34.8747 2.574397 0 3 1 2 34.8766 2.574264 0.0019 0.000133 35.6395 2.520801 3 0 1 2 35.6394 2.520810 -0.0001 -0.000009 36.4006 2.469741 0 2 2 2 36.3943 2.470152 -0.0063 -0.000411 37.2166 2.417363 3 1 1 2 37.2148 2.417474 -0.0018 -0.000111 38.2654 2.353389 2 1 2 2 38.2598 2.353718 -0.0056 -0.000329 43.5447 2.079158 4 0 0 2 43.5477 2.079024 0.0030 0.000134 45.0735 2.012039 1 3 2 2 45.0772 2.011883 0.0037 0.000156 48.2543 1.886426 3 3 1 2 48.2571 1.886324 0.0028 0.000102 49.1097 1.855514 2 3 2 2 49.1083 1.855563 -0.0014 -0.000049 50.4025 1.810858 2 4 1 2 50.4004 1.810927 -0.0021 -0.000069 52.4697 1.744200 0 4 2 2 52.4764 1.743994 0.0067 0.000206 53.4484 1.714514 4 0 2 2 53.4564 1.714276 0.0080 0.000238 55.3398 1.660250 3 3 2 2 55.3353 1.660375 -0.0045 -0.000125 55.8276 1.646879 0 3 3 2 55.8317 1.646768 0.0041 0.000111 57.9843 1.590592 4 2 2 2 57.9832 1.590619 -0.0011 -0.000027 61.1754 1.514970 0 0 4 2 61.1752 1.514974 -0.0002 -0.000004 62.3734 1.488693 4 4 0 2 62.3729 1.488705 -0.0005 -0.000012 67.9394 1.379544 5 2 2 2 67.9348 1.379627 -0.0046 -0.000083 69.6237 1.350204 2 2 4 2 69.6219 1.350235 -0.0018 -0.000031 70.4666 1.336092 4 4 2 2 70.4637 1.336139 -0.0029 -0.000048 74.7505 1.269720 5 1 3 2 74.7535 1.269676 0.0030 0.000044 75.3972 1.260419 6 0 2 2 75.3982 1.260405 0.0010 0.000014 83.7052 1.155084 7 1 1 2 83.7051 1.155085 -0.0001 -0.000002 rmse = 0.00003676191 A = 8.3160(1) B = 8.5307(3) C = 6.0598(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 429.90(1)