****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060426 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.016 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.0605 6.781168 2 0 0 2 13.0613 6.780757 0.0008 0.000411 15.2897 5.796118 1 1 0 2 15.2910 5.795638 0.0013 0.000480 19.0506 4.658557 2 1 0 2 19.0516 4.658314 0.0010 0.000244 22.0176 4.036587 0 1 1 2 22.0091 4.038130 -0.0085 -0.001543 23.5523 3.776739 -3 0 1 2 23.5501 3.777090 -0.0022 -0.000352 24.0836 3.694556 3 1 0 2 24.0850 3.694348 0.0014 0.000209 26.2749 3.391008 4 0 0 2 26.2799 3.390378 0.0050 0.000629 27.4112 3.252882 -3 1 1 2 27.3996 3.254228 -0.0116 -0.001346 27.8196 3.206022 0 2 0 2 27.8263 3.205261 0.0067 0.000761 28.6190 3.118212 -4 0 1 2 28.6236 3.117726 0.0046 0.000487 29.7985 2.997350 4 1 0 2 29.8017 2.997038 0.0032 0.000312 30.8459 2.897866 2 2 0 2 30.8464 2.897819 0.0005 0.000047 32.8294 2.727086 -1 2 1 2 32.8324 2.726841 0.0030 0.000245 35.9396 2.497791 5 1 0 2 35.9377 2.497920 -0.0019 -0.000129 36.3633 2.469640 1 0 2 2 36.3632 2.469646 -0.0001 -0.000005 38.6410 2.329087 4 2 0 2 38.6398 2.329157 -0.0012 -0.000070 40.3443 2.234558 -4 2 1 2 40.3384 2.234871 -0.0059 -0.000313 48.1512 1.888795 -6 0 2 2 48.1580 1.888545 0.0068 0.000249 53.4401 1.713606 -7 0 2 2 53.4368 1.713704 -0.0033 -0.000098 57.4692 1.602640 0 4 0 2 57.4696 1.602631 0.0004 0.000009 rmse = 0.00003914025 A = 13.802(1) B = 6.4105(3) C = 5.2917(6) Alpha = 90. Beta = 100.722(7) Gamma = 90. Volume = 460.04(5)