****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060016 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.037 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.4901 5.077115 1 0 0 2 17.4861 5.078262 -0.0040 -0.001146 24.0948 3.696122 0 1 1 2 24.0948 3.696128 0.0000 -0.000005 24.4972 3.636219 1 1 0 2 24.4929 3.636842 -0.0043 -0.000623 28.2225 3.163505 -1 1 1 2 28.2235 3.163392 0.0010 0.000112 31.5127 2.839915 1 1 1 2 31.5168 2.839557 0.0041 0.000358 34.2060 2.621972 0 0 2 2 34.2087 2.621769 0.0027 0.000203 34.4268 2.605641 0 2 0 2 34.4298 2.605421 0.0030 0.000220 35.3648 2.538577 2 0 0 2 35.3568 2.539131 -0.0080 -0.000554 35.9410 2.499146 -1 0 2 2 35.9477 2.498698 0.0067 0.000448 38.5908 2.333256 0 2 1 2 38.5907 2.333262 -0.0001 -0.000006 40.7807 2.212758 -2 1 1 2 40.7783 2.212882 -0.0024 -0.000124 41.2111 2.190616 1 0 2 2 41.2076 2.190794 -0.0035 -0.000178 41.4198 2.180049 -1 2 1 2 41.4203 2.180026 0.0005 0.000023 44.8800 2.019536 1 1 2 2 44.8794 2.019562 -0.0006 -0.000027 45.5706 1.990499 -2 0 2 2 45.5717 1.990452 0.0011 0.000046 49.2979 1.848253 0 2 2 2 49.3033 1.848064 0.0054 0.000190 50.1650 1.818296 2 2 0 2 50.1613 1.818421 -0.0037 -0.000125 50.6081 1.803398 -1 2 2 2 50.6082 1.803396 0.0001 0.000003 51.2419 1.782555 -2 2 1 2 51.2407 1.782595 -0.0012 -0.000040 55.9371 1.643444 1 3 0 2 55.9361 1.643472 -0.0010 -0.000028 57.2172 1.609655 -3 1 1 2 57.2251 1.609453 0.0079 0.000202 57.9080 1.592074 -1 3 1 2 57.9107 1.592006 0.0027 0.000067 58.3230 1.581722 -2 2 2 2 58.3241 1.581696 0.0011 0.000026 60.1016 1.539066 -3 0 2 2 60.1037 1.539018 0.0021 0.000049 61.4280 1.508955 1 1 3 2 61.4199 1.509136 -0.0081 -0.000181 62.0321 1.495694 -2 1 3 2 62.0310 1.495717 -0.0011 -0.000023 62.8990 1.477136 3 1 1 2 62.9004 1.477108 0.0014 0.000029 65.4187 1.426172 -1 3 2 2 65.4167 1.426211 -0.0020 -0.000039 68.9684 1.361135 1 3 2 2 68.9722 1.361069 0.0038 0.000066 72.5411 1.302611 0 4 0 2 72.5346 1.302711 -0.0065 -0.000100 74.7415 1.269600 4 0 0 2 74.7439 1.269565 0.0024 0.000035 76.5023 1.244689 -4 1 1 2 76.5000 1.244721 -0.0023 -0.000032 83.1515 1.161170 -2 3 3 2 83.1485 1.161205 -0.0030 -0.000035 84.9380 1.141240 4 2 0 2 84.9341 1.141282 -0.0039 -0.000042 87.4556 1.114737 2 4 1 2 87.4615 1.114677 0.0059 0.000060 88.2335 1.106902 1 2 4 2 88.2358 1.106879 0.0023 0.000023 rmse = 0.00004656982 A =5.1449(1) B =5.2108(1) C =5.3123(1) Alpha =90 Beta =99.229(2) Gamma =90 Volume = 140.574(4)