****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070177 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.020 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.5009 7.086406 0 2 0 2 12.5080 7.082417 0.0071 0.003988 14.7380 6.013913 1 2 0 2 14.7283 6.017868 -0.0097 -0.003955 16.7513 5.294495 2 1 0 2 16.7557 5.293120 0.0044 0.001375 20.3545 4.363719 1 3 0 2 20.3579 4.362986 0.0034 0.000732 24.2260 3.673830 3 1 0 2 24.2240 3.674136 -0.0020 -0.000306 24.4688 3.637892 2 3 0 2 24.4693 3.637822 0.0005 0.000070 25.7169 3.463956 1 1 1 2 25.7068 3.465295 -0.0101 -0.001339 26.3537 3.381617 1 4 0 2 26.3495 3.382146 -0.0042 -0.000529 27.9628 3.190430 1 2 1 2 27.9606 3.190675 -0.0022 -0.000245 29.6847 3.009041 2 4 0 2 29.6858 3.008934 0.0011 0.000107 31.1403 2.871534 2 2 1 2 31.1382 2.871723 -0.0021 -0.000189 34.1012 2.628527 3 1 1 2 34.0960 2.628914 -0.0052 -0.000387 34.2722 2.615795 2 3 1 2 34.2760 2.615515 0.0038 0.000280 35.3676 2.537201 2 5 0 2 35.3636 2.537481 -0.0040 -0.000280 38.2807 2.350455 2 4 1 2 38.2873 2.350067 0.0066 0.000388 40.1522 2.245054 4 1 1 2 40.1554 2.244881 0.0032 0.000172 40.6243 2.220033 1 5 1 2 40.6235 2.220076 -0.0008 -0.000043 41.5556 2.172382 5 2 0 2 41.5521 2.172559 -0.0035 -0.000176 44.1880 2.048822 4 3 1 2 44.1955 2.048490 0.0075 0.000332 45.1801 2.006090 3 6 0 2 45.1833 2.005956 0.0032 0.000134 47.3579 1.918752 5 4 0 2 47.3627 1.918570 0.0048 0.000182 48.3499 1.881660 0 0 2 2 48.3522 1.881577 0.0023 0.000083 50.5878 1.803509 5 3 1 2 50.5840 1.803636 -0.0038 -0.000127 51.2442 1.781929 0 7 1 2 51.2352 1.782222 -0.0090 -0.000293 51.6138 1.770029 3 6 1 2 51.6094 1.770168 -0.0044 -0.000139 51.8972 1.761024 1 7 1 2 51.9017 1.760882 0.0045 0.000142 54.7837 1.674830 3 1 2 2 54.7869 1.674740 0.0032 0.000089 59.2317 1.559184 1 9 0 2 59.2346 1.559116 0.0029 0.000069 69.9981 1.343316 5 4 2 2 69.9952 1.343364 -0.0029 -0.000048 rmse = 0.00004397487 A =11.4130(6) B =14.1648(5) C =3.7632(2) Alpha =90 Beta =90 Gamma =90 Volume = 608.37(3)