****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050661 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.030 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.3817 7.788789 0 1 1 2 11.3779 7.791388 -0.0038 -0.002599 11.9458 7.421286 0 0 2 2 11.9513 7.417880 0.0055 0.003406 13.3587 6.637575 1 0 0 2 13.3544 6.639726 -0.0043 -0.002151 14.7785 6.001611 -1 0 2 2 14.7691 6.005435 -0.0094 -0.003824 16.4983 5.378507 1 1 0 2 16.5089 5.375064 0.0106 0.003442 18.9957 4.675505 1 1 1 2 18.9906 4.676760 -0.0051 -0.001256 21.0008 4.232759 -1 1 3 2 20.9997 4.232977 -0.0011 -0.000217 22.8460 3.894437 1 1 2 2 22.8426 3.895002 -0.0034 -0.000565 23.3898 3.804991 -1 0 4 2 23.3982 3.803650 0.0084 0.001342 24.0039 3.708895 0 0 4 2 24.0036 3.708940 -0.0003 -0.000045 25.3669 3.512375 -1 1 4 2 25.3654 3.512585 -0.0015 -0.000209 25.9255 3.437860 0 1 4 2 25.9276 3.437587 0.0021 0.000273 26.5410 3.359422 0 2 3 2 26.5412 3.359402 0.0002 0.000020 31.7155 2.821604 0 3 2 2 31.7069 2.822346 -0.0086 -0.000742 34.3759 2.608885 -1 0 6 2 34.3681 2.609462 -0.0078 -0.000577 35.7654 2.510563 -2 2 4 2 35.7621 2.510787 -0.0033 -0.000224 36.3271 2.472989 0 0 6 2 36.3326 2.472627 0.0055 0.000362 36.9885 2.430237 1 2 4 2 36.9925 2.429982 0.0040 0.000255 39.2678 2.294153 -2 3 2 2 39.2691 2.294079 0.0013 0.000075 40.4217 2.231235 -3 1 1 2 40.4279 2.230909 0.0062 0.000326 40.7644 2.213251 3 0 0 2 40.7646 2.213242 0.0002 0.000009 42.2387 2.139291 -1 4 2 2 42.2483 2.138824 0.0096 0.000467 43.1857 2.094514 2 1 4 2 43.1782 2.094859 -0.0075 -0.000345 44.1322 2.051733 1 1 6 2 44.1332 2.051690 0.0010 0.000043 46.3706 1.957703 -1 0 8 2 46.3729 1.957610 0.0023 0.000093 50.1038 1.820143 -2 4 4 2 50.0979 1.820342 -0.0059 -0.000199 rmse = 0.00004463573 A = 7.0165(6) B = 9.1556(7) C = 15.6778(10) Alpha = 90. Beta = 108.863(7) Gamma = 90. Volume = 953.06(9)