****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R080103 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.012 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 28.4484 3.133548 -2 2 1 2 28.4493 3.133448 0.0009 0.000100 30.1343 2.962036 0 2 1 2 30.1429 2.961206 0.0086 0.000829 32.5941 2.743977 0 4 0 2 32.5979 2.743665 0.0038 0.000312 33.8121 2.647900 -2 0 2 2 33.8036 2.648544 -0.0085 -0.000644 35.4634 2.528338 2 0 0 2 35.4573 2.528760 -0.0061 -0.000422 41.7137 2.162912 0 4 1 2 41.7051 2.163340 -0.0086 -0.000427 47.6651 1.905881 -2 4 2 2 47.6741 1.905544 0.0090 0.000337 48.9255 1.859701 2 4 0 2 48.9327 1.859443 0.0072 0.000258 51.9407 1.758635 0 0 2 2 51.9399 1.758659 -0.0008 -0.000024 55.6701 1.649355 -2 6 1 2 55.6649 1.649496 -0.0052 -0.000141 rmse = 0.00008130012 A =7.642(2) B =10.975(1) C =5.315(1) Alpha =90 Beta =138.56(1) Gamma =90 Volume = 295.00(7)