****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050192 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.041 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.8658 8.166192 1 0 0 2 10.8719 8.161636 0.0061 0.004557 16.8910 5.257299 1 0 1 2 16.8900 5.257609 -0.0010 -0.000310 18.8537 4.713011 1 1 0 2 18.8573 4.712122 0.0036 0.000889 21.7995 4.081140 2 0 0 2 21.8012 4.080818 0.0017 0.000322 22.8945 3.888015 1 1 1 2 22.9030 3.886589 0.0085 0.001426 25.9414 3.437130 0 0 2 2 25.9429 3.436934 0.0015 0.000196 28.1908 3.167379 1 0 2 2 28.1894 3.167536 -0.0014 -0.000157 28.9602 3.084837 1 2 0 2 28.9605 3.084808 0.0003 0.000029 31.8122 2.814128 1 2 1 2 31.8091 2.814393 -0.0031 -0.000266 32.2512 2.776769 1 1 2 2 32.2510 2.776785 -0.0002 -0.000016 32.9368 2.720446 3 0 0 2 32.9356 2.720545 -0.0012 -0.000099 34.1226 2.628458 2 0 2 2 34.1180 2.628804 -0.0046 -0.000347 35.4974 2.529628 3 0 1 2 35.4974 2.529626 0.0000 0.000002 39.2451 2.296008 1 2 2 2 39.2503 2.295718 0.0052 0.000290 39.8339 2.263382 3 1 0 2 39.8293 2.263630 -0.0046 -0.000248 42.0330 2.149794 3 1 1 2 42.0278 2.150050 -0.0052 -0.000255 43.9484 2.060352 1 1 3 2 43.9429 2.060596 -0.0055 -0.000244 44.3932 2.040716 4 0 0 2 44.4002 2.040409 0.0070 0.000307 45.3925 1.998045 2 0 3 2 45.3959 1.997903 0.0034 0.000142 46.7458 1.943255 2 2 2 2 46.7448 1.943294 -0.0010 -0.000039 48.1339 1.890358 3 1 2 2 48.1315 1.890446 -0.0024 -0.000088 49.5578 1.839281 1 2 3 2 49.5544 1.839399 -0.0034 -0.000118 50.5163 1.806579 2 3 1 2 50.5162 1.806583 -0.0001 -0.000004 51.2879 1.781176 4 1 0 2 51.2929 1.781015 0.0050 0.000161 52.1252 1.754494 4 0 2 2 52.1245 1.754516 -0.0007 -0.000022 53.2988 1.718565 0 0 4 2 53.3021 1.718467 0.0033 0.000098 61.7795 1.501282 2 1 4 2 61.7813 1.501241 0.0018 0.000040 63.0354 1.474339 5 0 2 2 63.0287 1.474480 -0.0067 -0.000141 65.0409 1.433613 1 5 1 2 65.0397 1.433637 -0.0012 -0.000024 69.7154 1.348418 5 1 2 2 69.7190 1.348356 0.0036 0.000061 71.6313 1.316966 3 4 1 2 71.6348 1.316911 0.0035 0.000056 72.2679 1.306918 2 5 0 2 72.2685 1.306908 0.0006 0.000010 75.7148 1.255721 1 2 5 2 75.7151 1.255717 0.0003 0.000004 78.2256 1.221557 5 2 2 2 78.2244 1.221573 -0.0012 -0.000015 85.4997 1.135208 2 5 3 2 85.4981 1.135226 -0.0016 -0.000018 rmse = 0.00003617894 A = 9.4242(1) B = 9.4242(1) C = 6.8738(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 528.71(1)