****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040019FluororichteriteXrayPowderProfile Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.066 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.5292 8.447684 1 1 0 2 10.5299 8.447084 0.0007 0.000600 18.2470 4.875350 -1 1 1 2 18.2490 4.874821 0.0020 0.000528 19.7830 4.498879 0 4 0 2 19.7775 4.500122 -0.0055 -0.001243 22.3033 3.994362 1 1 1 2 22.3202 3.991366 0.0169 0.002996 23.0364 3.868514 -1 3 1 2 23.0277 3.869965 -0.0087 -0.001452 26.4015 3.381339 1 3 1 2 26.4012 3.381376 -0.0003 -0.000037 27.2534 3.277291 2 4 0 2 27.2519 3.277470 -0.0015 -0.000180 28.4711 3.139504 3 1 0 2 28.4692 3.139705 -0.0019 -0.000202 30.3837 2.945662 2 2 1 2 30.3718 2.946789 -0.0119 -0.001127 31.8247 2.815218 3 3 0 2 31.8192 2.815695 -0.0055 -0.000476 32.7648 2.736395 -3 3 1 2 32.7597 2.736812 -0.0051 -0.000416 33.1725 2.703623 1 5 1 2 33.1767 2.703288 0.0042 0.000335 34.7194 2.586394 0 6 1 2 34.7226 2.586165 0.0032 0.000229 35.4846 2.532250 -2 0 2 2 35.4878 2.532030 0.0032 0.000220 39.3256 2.292898 -1 7 1 2 39.3269 2.292826 0.0013 0.000072 39.6280 2.276066 -3 1 2 2 39.6263 2.276160 -0.0017 -0.000094 40.9322 2.206387 -2 4 2 2 40.9260 2.206706 -0.0062 -0.000319 41.8058 2.162206 2 6 1 2 41.8081 2.162092 0.0023 0.000114 44.2852 2.046551 2 0 2 2 44.2834 2.046630 -0.0018 -0.000080 47.8303 1.902598 5 1 0 2 47.8346 1.902435 0.0043 0.000163 55.5899 1.653674 4 6 1 2 55.5960 1.653508 0.0061 0.000166 56.1463 1.638579 4 8 0 2 56.1405 1.638735 -0.0058 -0.000156 57.1183 1.612950 1 11 0 2 57.1173 1.612976 -0.0010 -0.000027 58.5908 1.575827 -1 5 3 2 58.5945 1.575736 0.0037 0.000091 64.6301 1.442236 -6 6 1 2 64.6387 1.442065 0.0086 0.000171 68.5369 1.369156 5 1 2 2 68.5327 1.369229 -0.0042 -0.000074 73.3501 1.290654 -2 12 2 2 73.3559 1.290566 0.0058 0.000088 80.1068 1.197835 -5 11 2 2 80.0990 1.197933 -0.0078 -0.000097 rmse = 0.00005840655 A = 9.8859(5) B = 18.0004(8) C = 5.2731(3) Alpha = 90. Beta = 104.623(5) Gamma = 90. Volume = 907.98(6)