****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050132 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.049 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.8999 9.982362 0 0 2 2 8.9030 9.978905 0.0031 0.003458 17.8125 4.988932 0 0 4 2 17.8106 4.989452 -0.0019 -0.000520 19.9566 4.456193 -1 1 1 2 19.9624 4.454911 0.0058 0.001282 22.4420 3.966908 1 1 2 2 22.4422 3.966869 0.0002 0.000039 23.0060 3.870711 -1 1 3 2 23.0015 3.871457 -0.0045 -0.000747 23.8885 3.729385 0 2 3 2 23.8916 3.728903 0.0031 0.000482 25.5967 3.483769 -1 1 4 2 25.6001 3.483308 0.0034 0.000461 27.8695 3.204111 1 1 4 2 27.8728 3.203744 0.0033 0.000368 29.9440 2.986325 0 2 5 2 29.9380 2.986907 -0.0060 -0.000582 31.2549 2.863800 1 1 5 2 31.2508 2.864168 -0.0041 -0.000368 32.1568 2.785386 -1 1 6 2 32.1546 2.785573 -0.0022 -0.000187 33.5111 2.675685 0 2 6 2 33.5142 2.675445 0.0031 0.000241 45.4538 1.995822 0 0 10 2 45.4548 1.995781 0.0010 0.000041 rmse = 0.00002762758 A =5.1937(8) B =9.005(2) C =20.052(1) Alpha =90 Beta =95.555(8) Gamma =90 Volume = 933.5(2)