****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050186 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.105 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.3580 3.666709 -3 1 1 2 24.3514 3.667687 -0.0066 -0.000978 25.9645 3.442448 -3 1 2 2 25.9424 3.445338 -0.0221 -0.002890 27.2580 3.281326 -4 0 2 2 27.2731 3.279540 0.0151 0.001787 28.7505 3.113666 1 1 2 2 28.7610 3.112545 0.0105 0.001121 29.4321 3.042834 0 2 1 2 29.4268 3.043369 -0.0053 -0.000536 31.2530 2.868979 2 0 2 2 31.2467 2.869547 -0.0063 -0.000568 31.6674 2.832250 2 2 0 2 31.6603 2.832873 -0.0071 -0.000623 34.4949 2.605582 0 2 2 2 34.4958 2.605518 0.0009 0.000064 35.6952 2.520411 2 2 1 2 35.6861 2.521036 -0.0091 -0.000625 36.1242 2.491370 -2 0 4 2 36.1186 2.491745 -0.0056 -0.000374 37.5280 2.401077 -5 1 1 2 37.5587 2.399177 0.0307 0.001900 38.5664 2.338607 -3 1 4 2 38.5532 2.339381 -0.0132 -0.000773 42.8782 2.112313 -1 3 1 2 42.8824 2.112116 0.0042 0.000197 44.6452 2.032530 -6 0 4 2 44.6507 2.032289 0.0055 0.000240 47.0850 1.932504 6 0 0 2 47.0859 1.932469 0.0009 0.000034 59.1328 1.563585 2 4 0 2 59.1440 1.563316 0.0112 0.000269 60.9338 1.521532 0 4 2 2 60.9271 1.521685 -0.0067 -0.000153 61.8846 1.500377 -1 1 6 2 61.8925 1.500205 0.0079 0.000172 62.3050 1.491243 4 2 3 2 62.2990 1.491373 -0.0060 -0.000130 62.6034 1.484838 -8 2 3 2 62.5953 1.485012 -0.0081 -0.000174 rmse = 0.00011263493 A =13.359(2) B =6.4938(6) C =10.062(1) Alpha =90 Beta =119.78(1) Gamma =90 Volume = 757.6(0)