****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060311 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.022 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.8005 9.038127 0 2 0 2 9.8125 9.027031 0.0120 0.011096 19.6659 4.515584 0 4 0 2 19.6750 4.513516 0.0091 0.002069 18.1908 4.878747 -1 1 1 2 18.1999 4.876322 0.0091 0.002425 10.5199 8.420293 1 1 0 2 10.5282 8.413648 0.0083 0.006645 18.6642 4.755907 2 0 0 2 18.6690 4.754701 0.0048 0.001205 22.9519 3.875350 -1 3 1 2 22.9542 3.874966 0.0023 0.000384 41.7675 2.161952 2 6 1 2 41.7696 2.161849 0.0021 0.000103 38.5268 2.336123 -3 5 1 2 38.5281 2.336047 0.0013 0.000076 38.8016 2.320199 -4 2 1 2 38.8034 2.320094 0.0018 0.000105 34.5976 2.592077 0 6 1 2 34.5968 2.592133 -0.0008 -0.000057 21.1223 4.207073 2 2 0 2 21.1236 4.206824 0.0013 0.000250 39.1881 2.298188 -1 7 1 2 39.1863 2.298292 -0.0018 -0.000104 39.6236 2.273912 -3 1 2 2 39.6239 2.273896 0.0003 0.000016 64.8454 1.437103 -6 6 1 2 64.8464 1.437083 0.0010 0.000020 55.7025 1.649409 4 6 1 2 55.7028 1.649402 0.0003 0.000007 33.1045 2.705574 1 5 1 2 33.1023 2.705746 -0.0022 -0.000172 27.2442 3.273247 2 4 0 2 27.2422 3.273482 -0.0020 -0.000235 28.5910 3.121925 3 1 0 2 28.5899 3.122046 -0.0011 -0.000121 26.3640 3.380591 1 3 1 2 26.3645 3.380524 0.0005 0.000068 31.9095 2.804189 3 3 0 2 31.9053 2.804549 -0.0042 -0.000360 32.8078 2.729378 -3 3 1 2 32.7981 2.730167 -0.0097 -0.000788 30.4159 2.938504 2 2 1 2 30.4136 2.938718 -0.0023 -0.000214 rmse = 0.00002904630 A =9.8310(4) B =18.054(1) C =5.2770(5) Alpha =90 Beta =104.696(4) Gamma =90 Volume = 905.97(7)