****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060453 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.092 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 30.2287 2.962955 4 0 0 2 30.2294 2.962890 0.0007 0.000065 33.8862 2.650172 4 2 0 2 33.8873 2.650089 0.0011 0.000083 35.5908 2.526723 3 3 2 2 35.5903 2.526761 -0.0005 -0.000038 37.2268 2.419077 4 2 2 2 37.2250 2.419189 -0.0018 -0.000113 38.8001 2.324296 4 3 1 2 38.8003 2.324282 0.0002 0.000014 41.8003 2.163773 5 2 1 2 41.8000 2.163789 -0.0003 -0.000016 43.2307 2.095281 4 4 0 2 43.2351 2.095079 0.0044 0.000202 47.3312 1.922521 6 1 1 2 47.3298 1.922577 -0.0014 -0.000056 48.6360 1.873851 6 2 0 2 48.6348 1.873896 -0.0012 -0.000045 53.6186 1.710576 4 4 4 2 53.6169 1.710625 -0.0017 -0.000050 55.9903 1.643486 6 4 0 2 55.9892 1.643516 -0.0011 -0.000029 58.2957 1.583757 6 4 2 2 58.2967 1.583731 0.0010 0.000026 62.7522 1.481403 8 0 0 2 62.7502 1.481445 -0.0020 -0.000042 63.8288 1.458950 7 4 1 2 63.8348 1.458826 0.0060 0.000124 71.1807 1.325027 8 4 0 2 71.1796 1.325045 -0.0011 -0.000018 73.2187 1.293045 8 4 2 2 73.2144 1.293111 -0.0043 -0.000066 75.2281 1.263371 6 6 4 2 75.2275 1.263380 -0.0006 -0.000009 80.1828 1.197215 8 5 3 2 80.1850 1.197188 0.0022 0.000027 83.1185 1.162175 10 2 0 2 83.1214 1.162141 0.0029 0.000034 88.9491 1.100372 8 6 4 2 88.9473 1.100390 -0.0018 -0.000018 rmse = 0.00003085095 A = 11.85155(9) B = 11.85155(9) C = 11.85155(9) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1664.66(4)