****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060118 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.009 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 5.586815.830783 0 1 1 2 5.5880 15.827268 0.0012 0.003515 9.2187 9.594429 0 1 2 2 9.2212 9.591799 0.0025 0.002630 11.1868 7.909161 0 2 2 2 11.1805 7.913634 -0.0063 -0.004472 14.6654 6.038877 0 2 3 2 14.6678 6.037912 0.0024 0.000966 17.9268 4.946361 -1 1 3 2 17.9281 4.946000 0.0013 0.000361 18.4924 4.796256 0 2 4 2 18.4938 4.795900 0.0014 0.000357 19.0190 4.664566 -1 2 3 2 19.0226 4.663698 0.0036 0.000868 19.5661 4.535294 1 2 2 2 19.5687 4.534702 0.0026 0.000592 22.5060 3.948832 0 2 5 2 22.5022 3.949489 -0.0038 -0.000657 22.9071 3.880561 -1 4 3 2 22.9010 3.881587 -0.0061 -0.001026 23.5840 3.770650 0 6 2 2 23.5873 3.770136 0.0033 0.000514 24.3044 3.660450 1 5 1 2 24.3023 3.660768 -0.0021 -0.000317 24.6411 3.611173 1 1 4 2 24.6415 3.611114 0.0004 0.000059 30.9327 2.889303 -1 4 6 2 30.9340 2.889185 0.0013 0.000118 rmse = 0.00001815765 A =6.184(1) B =24.257(3) C =21.230(2) Alpha =90 Beta =100.333(8) Gamma =90 Volume = 3133.1(4)