****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R061099 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.019 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 7.451811.883640 1 1 0 2 7.4649 11.862687 0.0131 0.020953 9.8575 8.982625 0 2 0 2 9.8740 8.967663 0.0165 0.014962 11.1984 7.908052 2 0 0 2 11.1981 7.908243 -0.0003 -0.000191 13.0675 6.779187 -2 0 1 2 13.0603 6.782908 -0.0072 -0.003721 13.3508 6.635761 0 0 1 2 13.3509 6.635712 0.0001 0.000049 14.9400 5.932389 2 2 0 2 14.9426 5.931344 0.0026 0.001045 15.8517 5.592776 1 3 0 2 15.8531 5.592277 0.0014 0.000499 16.6236 5.334482 0 2 1 2 16.6246 5.334165 0.0010 0.000317 16.9144 5.243316 -3 1 1 2 16.9086 5.245106 -0.0058 -0.001790 17.3698 5.106709 1 1 1 2 17.3591 5.109836 -0.0107 -0.003126 19.0749 4.653440 -1 3 1 2 19.0799 4.652222 0.0050 0.001218 20.3922 4.355433 -4 0 1 2 20.3970 4.354424 0.0048 0.001009 22.3516 3.977533 1 3 1 2 22.3445 3.978774 -0.0071 -0.001241 23.7844 3.740874 -2 4 1 2 23.7872 3.740444 0.0028 0.000430 25.0302 3.557294 -3 1 2 2 25.0316 3.557095 0.0014 0.000199 26.0362 3.421981 -2 2 2 2 26.0268 3.423195 -0.0094 -0.001214 26.8599 3.318807 0 0 2 2 26.8677 3.317856 0.0078 0.000951 28.1233 3.172419 -4 2 2 2 28.1254 3.172181 0.0021 0.000237 28.5720 3.123577 -4 4 1 2 28.5700 3.123790 -0.0020 -0.000213 29.0457 3.073671 -1 3 2 2 29.0463 3.073610 0.0006 0.000061 56.9751 1.615446 2 6 3 2 56.9751 1.615445 0.0000 0.000000 rmse = 0.00003046185 A =17.663(4) B =17.935(3) C =7.4103(8) Alpha =90 Beta =116.431(8) Gamma =90 Volume = 2102.1(4)