****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040178 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.046 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 19.0825 4.658251 1 1 1 2 19.0827 4.658193 0.0002 0.000058 23.2053 3.837462 2 2 0 2 23.2010 3.838162 -0.0043 -0.000700 28.0855 3.179654 1 3 1 2 28.0851 3.179702 -0.0004 -0.000047 29.0474 3.076343 0 4 0 2 29.0443 3.076662 -0.0031 -0.000319 32.1742 2.783719 3 1 1 2 32.1717 2.783931 -0.0025 -0.000213 33.9001 2.645644 0 2 2 2 33.9004 2.645621 0.0003 0.000023 38.6695 2.329211 2 2 2 2 38.6715 2.329097 0.0020 0.000114 40.8228 2.211042 1 5 1 2 40.8225 2.211059 -0.0003 -0.000016 47.3741 1.919129 4 4 0 2 47.3754 1.919081 0.0013 0.000048 48.8355 1.865006 3 5 1 2 48.8347 1.865035 -0.0008 -0.000029 49.5047 1.841327 5 1 1 2 49.5019 1.841424 -0.0028 -0.000097 54.6149 1.680349 0 6 2 2 54.6146 1.680359 -0.0003 -0.000010 55.2603 1.662225 3 1 3 2 55.2621 1.662174 0.0018 0.000051 57.3893 1.605466 4 4 2 2 57.3908 1.605429 0.0015 0.000038 59.5293 1.552713 3 3 3 2 59.5286 1.552731 -0.0007 -0.000018 61.3021 1.511956 1 5 3 2 61.3043 1.511908 0.0022 0.000048 61.9621 1.497414 3 7 1 2 61.9602 1.497455 -0.0019 -0.000041 65.2798 1.429049 6 0 2 2 65.2819 1.429009 0.0021 0.000040 67.5548 1.386317 3 5 3 2 67.5613 1.386200 0.0065 0.000117 71.2730 1.322798 0 4 4 2 71.2722 1.322810 -0.0008 -0.000012 75.5522 1.258100 4 0 4 2 75.5480 1.258159 -0.0042 -0.000059 78.8383 1.213660 3 7 3 2 78.8368 1.213680 -0.0015 -0.000020 rmse = 0.00003074455 A = 9.8210(3) B = 12.3066(3) C = 5.8605(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 708.33(2)