****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050022 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.060 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.4360 5.099428 2 2 1 2 17.4466 5.096345 0.0106 0.003083 19.2998 4.609429 3 1 1 2 19.2982 4.609817 -0.0016 -0.000388 20.1586 4.414366 2 2 2 2 20.1623 4.413564 0.0037 0.000802 21.7803 4.088300 3 2 1 2 21.7918 4.086166 0.0115 0.002134 23.3094 3.822756 4 0 0 2 23.3125 3.822258 0.0031 0.000498 24.0291 3.709577 3 2 2 2 24.0386 3.708135 0.0095 0.001442 25.4309 3.507701 3 3 1 2 25.4320 3.507545 0.0011 0.000156 26.7602 3.336004 4 2 1 2 26.7575 3.336341 -0.0027 -0.000336 28.6412 3.120584 4 2 2 2 28.6386 3.120861 -0.0026 -0.000277 29.8318 2.998443 4 3 1 2 29.8320 2.998426 0.0002 0.000017 30.4087 2.942746 3 3 3 2 30.4126 2.942376 0.0039 0.000371 31.5407 2.839463 5 2 0 2 31.5448 2.839102 0.0041 0.000360 33.1752 2.702951 4 4 0 2 33.1778 2.702745 0.0026 0.000206 33.7135 2.660937 5 2 2 2 33.7064 2.661479 -0.0071 -0.000543 34.7462 2.584041 5 3 1 2 34.7424 2.584318 -0.0038 -0.000278 35.2484 2.548303 4 4 2 2 35.2503 2.548172 0.0019 0.000131 36.2559 2.479649 5 3 2 2 36.2475 2.480209 -0.0084 -0.000560 37.7026 2.387607 6 2 1 2 37.7003 2.387746 -0.0023 -0.000139 38.6454 2.331409 5 3 3 2 38.6429 2.331556 -0.0025 -0.000146 39.1138 2.304519 6 2 2 2 39.1069 2.304909 -0.0069 -0.000390 41.7971 2.162351 5 4 3 2 41.8002 2.162196 0.0031 0.000155 42.2371 2.140805 5 5 1 2 42.2353 2.140893 -0.0018 -0.000088 42.6699 2.120056 6 4 0 2 42.6667 2.120208 -0.0032 -0.000151 44.7710 2.025185 5 4 4 2 44.7734 2.025082 0.0024 0.000103 45.5977 1.990323 7 3 1 2 45.5943 1.990463 -0.0034 -0.000140 47.6040 1.910908 8 0 0 2 47.5982 1.911129 -0.0058 -0.000221 49.1503 1.854272 8 2 0 2 49.1561 1.854068 0.0058 0.000204 50.6835 1.801650 8 2 2 2 50.6781 1.801830 -0.0054 -0.000180 51.0499 1.789560 8 3 0 2 51.0534 1.789446 0.0035 0.000114 52.1630 1.753917 6 6 2 2 52.1676 1.753772 0.0046 0.000144 54.7049 1.678185 7 5 3 2 54.7047 1.678189 -0.0002 -0.000005 59.2145 1.560551 8 4 4 2 59.2195 1.560430 0.0050 0.000121 65.7879 1.419494 10 4 0 2 65.7849 1.419551 -0.0030 -0.000058 69.5493 1.351562 8 8 0 2 69.5605 1.351372 0.0112 0.000190 72.9495 1.296668 11 3 3 2 72.9410 1.296799 -0.0085 -0.000131 rmse = 0.00005207162 A = 15.2890(3) B = 15.2890(3) C = 15.2890(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 3573.8(2)