****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050280 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.031 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.2808 5.136395 0 2 0 2 17.2809 5.136377 0.0001 0.000018 20.0508 4.431522 0 2 1 2 20.0494 4.431827 -0.0014 -0.000305 20.2707 4.383868 0 0 2 2 20.2716 4.383678 0.0009 0.000190 20.7603 4.281419 1 1 0 2 20.7567 4.282150 -0.0036 -0.000731 21.4260 4.149684 1 0 1 2 21.4253 4.149819 -0.0007 -0.000135 25.6655 3.472200 1 2 0 2 25.6683 3.471820 0.0028 0.000379 26.7477 3.333958 0 2 2 2 26.7441 3.334401 -0.0036 -0.000443 27.6434 3.227811 1 2 1 2 27.6422 3.227944 -0.0012 -0.000133 29.1612 3.062989 1 1 2 2 29.1591 3.063202 -0.0021 -0.000213 32.3279 2.769527 1 3 0 2 32.3241 2.769846 -0.0038 -0.000319 33.9471 2.640918 1 3 1 2 33.9437 2.641173 -0.0034 -0.000255 36.4544 2.464669 0 4 1 2 36.4551 2.464625 0.0007 0.000044 37.2505 2.413760 1 1 3 2 37.2487 2.413874 -0.0018 -0.000114 38.4414 2.341617 1 3 2 2 38.4420 2.341583 0.0006 0.000034 39.2438 2.295529 2 1 0 2 39.2373 2.295896 -0.0065 -0.000367 39.9901 2.254360 1 4 0 2 39.9804 2.254887 -0.0097 -0.000527 40.3350 2.235860 1 2 3 2 40.3363 2.235793 0.0013 0.000068 44.5442 2.033716 2 1 2 2 44.5414 2.033837 -0.0028 -0.000122 46.5373 1.951093 1 1 4 2 46.5371 1.951101 -0.0002 -0.000008 49.4922 1.841225 1 5 1 2 49.4916 1.841245 -0.0006 -0.000020 53.8233 1.702749 2 4 1 2 53.8197 1.702853 -0.0036 -0.000104 55.3461 1.659422 0 2 5 2 55.3455 1.659438 -0.0006 -0.000016 57.4110 1.604516 2 0 4 2 57.4078 1.604598 -0.0032 -0.000082 57.7921 1.594833 0 6 2 2 57.7933 1.594803 0.0012 0.000030 60.5463 1.528670 3 1 1 2 60.5532 1.528514 0.0069 0.000157 64.2917 1.448312 0 4 5 2 64.3009 1.448127 0.0092 0.000185 66.3210 1.408810 3 3 1 2 66.3197 1.408834 -0.0013 -0.000024 66.7216 1.401317 1 7 0 2 66.7319 1.401126 0.0103 0.000191 69.1858 1.357277 3 3 2 2 69.1877 1.357245 0.0019 0.000032 69.6547 1.349279 0 6 4 2 69.6551 1.349271 0.0004 0.000008 71.1519 1.324504 3 4 1 2 71.1615 1.324349 0.0096 0.000155 86.2296 1.127353 2 8 0 2 86.2210 1.127444 -0.0086 -0.000091 88.2255 1.106919 3 3 5 2 88.2192 1.106981 -0.0063 -0.000063 rmse = 0.00005929284 A =4.7110(2) B =10.2728(3) C =8.7674(4) Alpha =90 Beta =90 Gamma =90 Volume = 424.29(2)