****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060524 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 0.710710 Wavelength #2 = 0.709270 Wavelength #3 = 0.713590 Refinement after correcting for machine error MACHINE ERROR: -0.053 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 7.5448 5.428464 0 1 0 2 7.5787 5.404070 0.0339 0.024395 8.5493 4.787619 1 1 0 2 8.5872 4.766394 0.0379 0.021225 11.0792 3.691407 2 1 0 2 11.0759 3.692524 -0.0033 -0.001117 15.1939 2.691885 2 1 2 2 15.1974 2.691266 0.0035 0.000619 16.1579 2.531721 4 0 0 2 16.1779 2.528603 0.0200 0.003118 17.1684 2.383261 2 2 0 2 17.1689 2.383197 0.0005 0.000064 20.1188 2.035667 2 2 2 2 20.0968 2.037883 -0.0220 -0.002216 20.7345 1.975693 4 1 2 2 20.7009 1.978874 -0.0336 -0.003181 23.6333 1.735643 2 1 4 2 23.6435 1.734905 0.0102 0.000738 24.5624 1.670797 4 2 2 2 24.5579 1.671100 -0.0045 -0.000303 37.1363 1.115235 8 1 3 2 37.1710 1.114229 0.0347 0.001007 41.4770 1.002734 9 2 2 2 41.4534 1.003281 -0.0236 -0.000547 43.9170 0.949483 2 1 8 2 43.9104 0.949618 -0.0066 -0.000135 47.4888 0.881670 4 4 6 2 47.4957 0.881550 0.0069 0.000120 rmse = 0.00067141397 A =10.114(3) B =5.404(4) C =7.861(3) Alpha =90 Beta =90 Gamma =90 Volume = 429.7(2)