****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050447 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.021 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.1896 9.593552 0 0 2 2 9.1523 9.632434 -0.0373 -0.038883 18.4138 4.808805 0 0 4 2 18.3852 4.816217 -0.0286 -0.007412 20.2402 4.379262 -1 1 1 2 20.2440 4.378456 0.0038 0.000805 20.8695 4.248741 1 1 1 2 20.8706 4.248513 0.0011 0.000229 22.0173 4.029984 0 2 2 2 22.0023 4.032696 -0.0150 -0.002712 23.5766 3.767098 -1 1 3 2 23.5785 3.766797 0.0019 0.000301 24.3218 3.653438 0 2 3 2 24.3289 3.652389 0.0071 0.001049 26.3475 3.377187 -1 1 4 2 26.3539 3.376384 0.0064 0.000803 27.7537 3.209315 0 0 6 2 27.7405 3.210811 -0.0132 -0.001496 28.2560 3.153438 1 1 4 2 28.2727 3.151610 0.0167 0.001828 30.6692 2.910756 0 2 5 2 30.6752 2.910203 0.0060 0.000554 31.7898 2.810729 1 1 5 2 31.7858 2.811076 -0.0040 -0.000347 33.2628 2.689627 -1 1 6 2 33.2794 2.688321 0.0166 0.001306 45.8159 1.978016 -2 2 5 2 45.8089 1.978302 -0.0070 -0.000286 65.7122 1.419388 1 3 11 2 65.7120 1.419392 -0.0002 -0.000004 rmse = 0.00008770386 A =5.119(2) B =8.881(5) C =19.326(5) Alpha =90 Beta =94.57(2) Gamma =90 Volume = 875.8(3)