****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060910 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.006 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.6003 7.618469 0 0 1 2 11.6135 7.609824 0.0132 0.008644 21.3017 4.166582 -1 1 1 2 21.3056 4.165824 0.0039 0.000758 22.9406 3.872561 0 2 1 2 22.9485 3.871250 0.0079 0.001310 23.3662 3.802996 0 0 2 2 23.3543 3.804912 -0.0119 -0.001917 24.9069 3.571181 1 1 1 2 24.9084 3.570972 0.0015 0.000209 28.0384 3.179117 -1 1 2 2 28.0509 3.177728 0.0125 0.001390 30.7471 2.904992 0 2 2 2 30.7516 2.904580 0.0045 0.000412 33.5751 2.666531 1 1 2 2 33.5731 2.666681 -0.0020 -0.000151 34.6744 2.584481 1 3 0 2 34.6694 2.584839 -0.0050 -0.000359 37.5942 2.390220 -1 1 3 2 37.5874 2.390639 -0.0068 -0.000419 37.8546 2.374377 1 3 1 2 37.8499 2.374660 -0.0047 -0.000283 53.0538 1.724531 1 3 3 2 53.0566 1.724447 0.0028 0.000084 86.5305 1.123822 -2 6 4 2 86.5307 1.123820 0.0002 0.000002 rmse = 0.00005393897 A =5.211(2) B =8.993(1) C =7.770(1) Alpha =90 Beta =101.650(9) Gamma =90 Volume = 356.64(9)