****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050367 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.034 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.1008 5.875506 -1 1 1 2 15.1069 5.873138 0.0061 0.002367 20.9988 4.233947 -2 0 1 2 21.0024 4.233234 0.0036 0.000713 22.5285 3.949358 1 1 1 2 22.5337 3.948464 0.0052 0.000895 23.5754 3.776040 1 3 0 2 23.5811 3.775135 0.0057 0.000905 24.6313 3.616280 -1 3 1 2 24.6288 3.616642 -0.0025 -0.000362 25.6756 3.471317 -1 1 2 2 25.6770 3.471131 0.0014 0.000185 26.8756 3.318784 2 2 0 2 26.8807 3.318171 0.0051 0.000613 27.0868 3.293352 -2 0 2 2 27.0919 3.292746 0.0051 0.000605 29.8540 2.993733 1 3 1 2 29.8576 2.993376 0.0036 0.000358 30.4481 2.936593 -2 2 2 2 30.4484 2.936569 0.0003 0.000024 32.3459 2.768314 -1 3 2 2 32.3421 2.768635 -0.0038 -0.000320 34.3737 2.609338 -3 1 2 2 34.3748 2.609260 0.0011 0.000078 34.8342 2.575856 -2 4 1 2 34.8354 2.575770 0.0012 0.000086 35.1435 2.553869 1 1 2 2 35.1408 2.554056 -0.0027 -0.000187 35.5644 2.524573 3 1 0 2 35.5636 2.524627 -0.0008 -0.000054 37.2181 2.416005 -1 5 1 2 37.2244 2.415610 0.0063 0.000395 37.6881 2.386921 -3 3 1 2 37.6847 2.387130 -0.0034 -0.000209 38.7104 2.326149 -1 1 3 2 38.7009 2.326700 -0.0095 -0.000551 39.7439 2.267957 -3 3 2 2 39.7361 2.268384 -0.0078 -0.000427 41.7426 2.163776 0 6 0 2 41.7414 2.163835 -0.0012 -0.000059 44.1260 2.052182 0 6 1 2 44.1248 2.052233 -0.0012 -0.000052 45.0484 2.012249 -4 2 2 2 45.0461 2.012347 -0.0023 -0.000098 45.9630 1.974284 2 2 2 2 45.9643 1.974232 0.0013 0.000052 54.7398 1.676468 -3 5 3 2 54.7428 1.676382 0.0030 0.000086 55.7327 1.648912 -1 7 2 2 55.7302 1.648981 -0.0025 -0.000069 57.7528 1.595913 -4 2 4 2 57.7554 1.595848 0.0026 0.000065 58.7804 1.570422 0 2 4 2 58.7819 1.570386 0.0015 0.000036 62.0115 1.496079 2 8 0 2 62.0120 1.496068 0.0005 0.000011 rmse = 0.00003514692 A =8.5949(4) B =12.9830(4) C =7.2063(3) Alpha =90 Beta =116.057(3) Gamma =90 Volume = 722.40(4)