****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050340 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.084 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 43.9488 2.062275 1 1 3 2 43.9344 2.062920 -0.0144 -0.000645 88.1669 1.108036 3 2 5 2 88.1543 1.108161 -0.0126 -0.000126 72.7027 1.300836 2 5 0 2 72.6923 1.300997 -0.0104 -0.000161 46.9120 1.938447 2 2 2 2 46.9024 1.938824 -0.0096 -0.000377 35.6822 2.519907 3 0 1 2 35.6726 2.520563 -0.0096 -0.000655 72.0422 1.311143 3 4 1 2 72.0329 1.311290 -0.0093 -0.000147 33.1378 2.707839 3 0 0 2 33.1327 2.708242 -0.0051 -0.000403 48.9081 1.863760 3 2 0 2 48.9031 1.863940 -0.0050 -0.000179 48.3029 1.885729 3 1 2 2 48.2990 1.885871 -0.0039 -0.000142 57.3093 1.608492 1 3 3 2 57.3061 1.608574 -0.0032 -0.000081 45.4046 1.999355 2 0 3 2 45.4017 1.999475 -0.0029 -0.000120 31.9656 2.804674 1 2 1 2 31.9625 2.804939 -0.0031 -0.000266 34.1793 2.627467 2 0 2 2 34.1771 2.627635 -0.0022 -0.000168 53.2042 1.722706 0 0 4 2 53.2036 1.722725 -0.0006 -0.000019 83.7727 1.154658 3 4 3 2 83.7721 1.154664 -0.0006 -0.000007 51.5871 1.772930 4 1 0 2 51.5862 1.772960 -0.0009 -0.000030 56.1339 1.639405 2 3 2 2 56.1335 1.639414 -0.0004 -0.000010 42.2412 2.141774 3 1 1 2 42.2410 2.141785 -0.0002 -0.000011 60.3058 1.535423 4 2 0 2 60.3056 1.535429 -0.0002 -0.000006 16.9406 5.255397 1 0 1 2 16.9410 5.255269 0.0004 0.000128 85.8401 1.132036 2 5 3 2 85.8410 1.132027 0.0009 0.000009 49.5975 1.839412 1 2 3 2 49.5994 1.839347 0.0019 0.000065 50.7781 1.799309 2 3 1 2 50.7790 1.799278 0.0009 0.000031 52.3187 1.749807 4 0 2 2 52.3203 1.749757 0.0016 0.000050 40.0596 2.253483 3 1 0 2 40.0613 2.253393 0.0017 0.000089 22.9976 3.878029 1 1 1 2 22.9999 3.877648 0.0023 0.000381 21.9423 4.062816 2 0 0 2 21.9448 4.062362 0.0025 0.000453 25.9178 3.445900 0 0 2 2 25.9212 3.445450 0.0034 0.000450 10.9615 8.127087 1 0 0 2 10.9647 8.124725 0.0032 0.002362 78.6054 1.217165 5 2 2 2 78.6090 1.217119 0.0036 0.000047 64.3881 1.447445 2 3 3 2 64.3927 1.447353 0.0046 0.000092 32.2887 2.777269 1 1 2 2 32.2935 2.776868 0.0048 0.000400 40.6785 2.220543 2 2 1 2 40.6827 2.220321 0.0042 0.000222 63.2958 1.469801 5 0 2 2 63.3008 1.469696 0.0050 0.000105 39.3463 2.292765 1 2 2 2 39.3517 2.292464 0.0054 0.000300 75.6351 1.257462 1 2 5 2 75.6424 1.257359 0.0073 0.000103 70.0336 1.343792 5 1 2 2 70.0392 1.343698 0.0056 0.000094 29.1322 3.071478 1 2 0 2 29.1382 3.070857 0.0060 0.000621 88.9792 1.100001 5 3 2 2 88.9854 1.099940 0.0062 0.000061 28.1831 3.173030 1 0 2 2 28.1923 3.172015 0.0092 0.001015 64.0749 1.453772 3 0 4 2 64.0850 1.453567 0.0101 0.000204 60.7569 1.525083 3 3 1 2 60.7675 1.524842 0.0106 0.000241 rmse = 0.00007199682 A = 9.3816(2) B = 9.3816(2) C = 6.8908(3) Alpha = 90. Beta = 90. Gamma = 120. Volume = 525.24(2)