****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060217 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.049 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.7099 7.582322 1 1 0 2 11.7170 7.577736 0.0071 0.004586 16.5748 5.359615 2 0 0 2 16.5790 5.358268 0.0042 0.001347 21.6791 4.105028 2 1 1 2 21.6819 4.104504 0.0028 0.000523 22.3915 3.975724 0 0 2 2 22.3945 3.975190 0.0030 0.000534 23.5048 3.789483 2 2 0 2 23.5087 3.788868 0.0039 0.000615 26.3220 3.389192 3 1 0 2 26.3246 3.388867 0.0026 0.000326 27.3966 3.258410 3 0 1 2 27.3968 3.258389 0.0002 0.000022 27.9646 3.193389 2 0 2 2 27.9721 3.192553 0.0075 0.000837 33.4698 2.678882 4 0 0 2 33.4666 2.679134 -0.0032 -0.000253 34.8119 2.578470 1 3 2 2 34.8056 2.578921 -0.0063 -0.000451 35.5583 2.525963 3 3 0 2 35.5590 2.525912 0.0007 0.000051 37.5569 2.395833 2 4 0 2 37.5495 2.396290 -0.0074 -0.000457 38.8553 2.318609 2 1 3 2 38.8455 2.319174 -0.0098 -0.000565 40.6050 2.222524 4 0 2 2 40.6214 2.221664 0.0164 0.000861 43.0509 2.101604 1 5 0 2 43.0492 2.101686 -0.0017 -0.000081 43.7528 2.069466 3 4 1 2 43.7537 2.069427 0.0009 0.000039 44.1323 2.052527 4 2 2 2 44.1385 2.052252 0.0062 0.000275 45.8818 1.978167 3 2 3 2 45.8850 1.978036 0.0032 0.000130 47.0874 1.930238 5 2 1 2 47.0818 1.930456 -0.0056 -0.000218 48.0274 1.894593 4 4 0 2 48.0317 1.894434 0.0043 0.000159 49.6023 1.838003 5 3 0 2 49.6061 1.837871 0.0038 0.000132 51.1471 1.786004 6 0 0 2 51.1445 1.786089 -0.0026 -0.000085 53.2559 1.720082 1 6 1 2 53.2566 1.720062 0.0007 0.000020 54.1309 1.694300 2 6 0 2 54.1263 1.694433 -0.0046 -0.000133 55.1098 1.666471 4 3 3 2 55.1088 1.666500 -0.0010 -0.000028 57.9560 1.591150 2 5 3 2 57.9496 1.591312 -0.0064 -0.000162 61.1390 1.515649 1 7 0 2 61.1436 1.515547 0.0046 0.000102 62.4878 1.486111 6 4 0 2 62.4875 1.486116 -0.0003 -0.000006 64.0969 1.452601 3 0 5 2 64.0939 1.452661 -0.0030 -0.000060 66.4305 1.407082 7 3 0 2 66.4269 1.407150 -0.0036 -0.000068 67.2562 1.391788 4 6 2 2 67.2435 1.392021 -0.0127 -0.000233 72.7382 1.299737 2 8 0 2 72.7490 1.299571 0.0108 0.000166 73.4023 1.289601 2 6 4 2 73.4116 1.289460 0.0093 0.000141 76.4387 1.245722 7 5 0 2 76.4351 1.245772 -0.0036 -0.000050 rmse = 0.00006833369 A =10.7165(2) B =10.7165(2) C =7.9504(5) Alpha =90 Beta =90 Gamma =90 Volume = 913.05(6)