****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050042 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 13.5178 6.567302 0 0 2 2 13.5201 6.566202 0.0023 0.001100 18.2441 4.870910 1 1 0 2 18.2493 4.869541 0.0052 0.001369 19.4693 4.566329 1 1 1 2 19.4717 4.565762 0.0024 0.000567 21.3347 4.170230 0 2 1 2 21.3370 4.169779 0.0023 0.000451 22.7650 3.910815 1 1 2 2 22.7620 3.911334 -0.0030 -0.000518 24.3898 3.653343 0 2 2 2 24.3874 3.653691 -0.0024 -0.000348 27.4182 3.255628 1 1 3 2 27.4197 3.255447 0.0015 0.000181 30.5936 2.924051 2 0 0 2 30.5955 2.923873 0.0019 0.000179 32.9213 2.722137 1 1 4 2 32.9207 2.722189 -0.0006 -0.000051 33.5682 2.671070 2 0 2 2 33.5687 2.671029 0.0005 0.000041 34.0981 2.630706 0 2 4 2 34.0975 2.630753 -0.0006 -0.000046 34.9278 2.570008 1 3 1 2 34.9278 2.570009 0.0000 -0.000002 37.5842 2.394017 2 2 1 2 37.5849 2.393973 0.0007 0.000043 38.9748 2.311639 1 1 5 2 38.9744 2.311664 -0.0004 -0.000025 39.4840 2.282957 2 2 2 2 39.4854 2.282881 0.0014 0.000076 39.9946 2.254947 0 2 5 2 39.9958 2.254880 0.0012 0.000067 42.4914 2.127899 2 2 3 2 42.4938 2.127785 0.0024 0.000113 46.2127 1.964665 0 4 3 2 46.2103 1.964760 -0.0024 -0.000095 48.3262 1.883481 3 1 1 2 48.3286 1.883393 0.0024 0.000088 52.2065 1.752123 2 0 6 2 52.2045 1.752186 -0.0020 -0.000063 53.0706 1.725588 0 2 7 2 53.0710 1.725576 0.0004 0.000012 54.0206 1.697437 2 4 2 2 54.0174 1.697530 -0.0032 -0.000093 58.5779 1.575662 3 3 2 2 58.5744 1.575748 -0.0035 -0.000086 59.6737 1.549296 2 4 4 2 59.6736 1.549299 -0.0001 -0.000003 61.9058 1.498640 1 5 4 2 61.9050 1.498658 -0.0008 -0.000018 63.6372 1.461944 4 0 0 2 63.6376 1.461936 0.0004 0.000007 67.2876 1.391173 1 3 8 2 67.2880 1.391167 0.0004 0.000006 68.9762 1.361156 2 2 8 2 68.9798 1.361094 0.0036 0.000062 72.0600 1.310265 2 6 0 2 72.0551 1.310342 -0.0049 -0.000077 75.7451 1.255372 2 6 3 2 75.7496 1.255308 0.0045 0.000063 80.0798 1.197927 2 0 10 2 80.0775 1.197955 -0.0023 -0.000028 81.3248 1.182693 1 7 3 2 81.3267 1.182670 0.0019 0.000023 rmse = 0.00002701265 A = 5.8477(1) B = 8.7946(1) C = 13.1324(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 675.38(1)