****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050062 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.038 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 7.190112.349758 0 1 0 2 7.1867 12.355682 -0.0034 -0.005924 11.0958 7.994892 1 0 0 2 11.0919 7.997688 -0.0039 -0.002796 11.4307 7.760612 -1 1 0 2 11.4283 7.762225 -0.0024 -0.001613 14.7906 5.999811 1 1 0 2 14.7886 6.000633 -0.0020 -0.000822 15.2286 5.827784 0 -1 1 2 15.2346 5.825497 0.0060 0.002287 19.1692 4.635345 0 -2 1 2 19.1772 4.633436 0.0080 0.001909 19.3921 4.582459 -1 2 1 2 19.3935 4.582134 0.0014 0.000325 20.4660 4.343917 1 2 0 2 20.4690 4.343290 0.0030 0.000627 22.2539 3.998200 2 0 0 2 22.2503 3.998844 -0.0036 -0.000644 22.9407 3.879832 -2 2 0 2 22.9330 3.881113 -0.0077 -0.001281 24.7672 3.597247 -1 3 1 2 24.7758 3.596023 0.0086 0.001224 26.9625 3.308717 1 3 0 2 26.9634 3.308612 0.0009 0.000106 27.7008 3.222064 -1 1 2 2 27.7069 3.221364 0.0061 0.000699 27.9660 3.192067 -1 4 0 2 27.9584 3.192915 -0.0076 -0.000848 33.2975 2.691551 1 3 1 2 33.2912 2.692049 -0.0063 -0.000498 34.9263 2.569532 -1 5 0 2 34.9261 2.569547 -0.0002 -0.000016 35.3458 2.539957 2 3 0 2 35.3469 2.539883 0.0011 0.000074 37.4472 2.401965 -3 4 1 2 37.4529 2.401613 0.0057 0.000351 39.3348 2.290825 -2 4 2 2 39.3305 2.291067 -0.0043 -0.000242 41.7127 2.165443 -2 1 3 2 41.7103 2.165562 -0.0024 -0.000118 46.2011 1.964803 1 5 1 2 46.2018 1.964777 0.0007 0.000026 49.2353 1.850488 1 4 2 2 49.2370 1.850428 0.0017 0.000060 rmse = 0.00003534789 A = 8.805(1) B = 12.855(1) C = 6.6648(7) Alpha = 90.28(1) Beta = 109.09(1) Gamma = 105.027(9) Volume = 685.2(1)