****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050462 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.087 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.2314 7.933019 1 1 0 2 11.2475 7.921614 0.0161 0.011404 13.3365 6.676942 0 2 0 2 13.3519 6.669223 0.0154 0.007719 18.0813 4.925592 2 0 0 2 18.0907 4.923048 0.0094 0.002544 20.3870 4.371036 -1 1 1 2 20.3861 4.371237 -0.0009 -0.000201 21.9960 4.053524 1 3 0 2 22.0034 4.052162 0.0074 0.001361 22.9474 3.886929 -2 0 1 2 22.9433 3.887616 -0.0041 -0.000687 24.4867 3.645087 1 1 1 2 24.4964 3.643666 0.0097 0.001420 32.4958 2.760240 2 4 0 2 32.4881 2.760880 -0.0077 -0.000639 32.9241 2.725210 2 2 1 2 32.9210 2.725463 -0.0031 -0.000253 33.3191 2.693714 0 4 1 2 33.3202 2.693630 0.0011 0.000085 34.0130 2.640189 3 3 0 2 34.0084 2.640538 -0.0046 -0.000349 35.5295 2.530618 -2 4 1 2 35.5231 2.531063 -0.0064 -0.000445 36.7756 2.447476 -4 0 1 2 36.7777 2.447342 0.0021 0.000134 51.9360 1.761912 -1 7 1 2 51.9358 1.761918 -0.0002 -0.000006 68.0609 1.377956 -4 8 1 2 68.0627 1.377924 0.0018 0.000033 rmse = 0.00004483413 A = 10.192(1) B = 13.3384(8) C = 4.730(1) Alpha = 90. Beta = 104.98(1) Gamma = 90. Volume = 621.2(1)