****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050615 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.025 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.3675 3.653447 2 1 1 2 24.3564 3.655086 -0.0111 -0.001639 27.4214 3.252738 2 0 2 2 27.4109 3.253959 -0.0105 -0.001221 29.2818 3.049997 -1 2 1 2 29.2829 3.049881 0.0011 0.000116 31.1001 2.875553 -4 0 2 2 31.0987 2.875683 -0.0014 -0.000129 31.5425 2.836192 2 2 0 2 31.5341 2.836931 -0.0084 -0.000739 34.3548 2.610015 -2 2 2 2 34.3565 2.609887 0.0017 0.000127 35.5260 2.526547 -3 2 1 2 35.5300 2.526268 0.0040 0.000278 36.1566 2.483885 -2 0 4 2 36.1609 2.483600 0.0043 0.000285 40.4460 2.229645 -5 1 2 2 40.4479 2.229545 0.0019 0.000100 42.7104 2.116460 0 3 1 2 42.7166 2.116166 0.0062 0.000294 44.9595 2.015611 2 0 4 2 44.9649 2.015382 0.0054 0.000228 63.1776 1.471025 -2 3 5 2 63.1736 1.471109 -0.0040 -0.000085 rmse = 0.00005788012 A =12.102(2) B =6.5093(6) C =10.015(1) Alpha =90 Beta =106.94(1) Gamma =90 Volume = 754.7(1)