****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050514 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.016 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.4552 8.467111 1 1 0 2 10.4720 8.453520 0.0168 0.013591 19.6701 4.513152 0 4 0 2 19.6760 4.511802 0.0059 0.001350 26.0331 3.422004 1 3 1 2 26.0461 3.420327 0.0130 0.001677 27.1543 3.283117 2 4 0 2 27.1607 3.282354 0.0064 0.000763 28.4113 3.140573 3 1 0 2 28.4101 3.140701 -0.0012 -0.000128 31.7591 2.816573 3 3 0 2 31.7444 2.817840 -0.0147 -0.001267 34.4792 2.600237 0 6 1 2 34.4809 2.600116 0.0017 0.000121 38.5795 2.332674 -3 5 1 2 38.5856 2.332316 0.0061 0.000358 39.6497 2.272117 -3 1 2 2 39.6477 2.272228 -0.0020 -0.000111 41.4415 2.177885 2 6 1 2 41.4269 2.178621 -0.0146 -0.000736 55.1348 1.664868 4 6 1 2 55.1401 1.664720 0.0053 0.000148 rmse = 0.00008682923 A =9.846(3) B =18.047(5) C =5.322(2) Alpha =90 Beta =103.65(2) Gamma =90 Volume = 919.0(0)