****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R061120 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.019 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.8629 9.991012 0 0 2 2 8.8722 9.980562 0.0093 0.010450 17.7810 4.989539 0 0 4 2 17.7783 4.990281 -0.0027 -0.000742 19.9376 4.453907 -1 1 1 2 19.9359 4.454279 -0.0017 -0.000372 23.8580 3.729566 0 2 3 2 23.8562 3.729842 -0.0018 -0.000276 25.5538 3.485590 -1 1 4 2 25.5558 3.485319 0.0020 0.000271 27.8691 3.200850 1 1 4 2 27.8672 3.201062 -0.0019 -0.000213 29.9005 2.987710 0 2 5 2 29.9020 2.987568 0.0015 0.000142 31.2444 2.862117 1 1 5 2 31.2461 2.861961 0.0017 0.000156 32.1033 2.787430 -1 1 6 2 32.1027 2.787481 -0.0006 -0.000051 45.4177 1.996104 0 0 10 2 45.4175 1.996112 -0.0002 -0.000009 rmse = 0.00001536242 A =5.1907(5) B =9.008(1) C =20.0585(6) Alpha =90 Beta =95.647(5) Gamma =90 Volume = 933.4(1)