****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060333 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.093 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.9165 8.166964 1 0 0 2 10.9258 8.159995 0.0093 0.006969 16.8666 5.280987 1 0 1 2 16.8652 5.281439 -0.0014 -0.000453 21.8542 4.080589 2 0 0 2 21.8574 4.079997 0.0032 0.000592 22.8999 3.895807 1 1 1 2 22.8998 3.895829 -0.0001 -0.000022 25.7865 3.464300 0 0 2 2 25.7873 3.464193 0.0008 0.000107 28.0492 3.188842 1 0 2 2 28.0501 3.188739 0.0009 0.000103 29.0181 3.084193 1 2 0 2 29.0181 3.084188 0.0000 0.000005 31.8246 2.817526 1 2 1 2 31.8234 2.817626 -0.0012 -0.000100 32.1348 2.790954 1 1 2 2 32.1354 2.790904 0.0006 0.000049 32.9959 2.719853 3 0 0 2 32.9941 2.719998 -0.0018 -0.000145 34.0140 2.640513 2 0 2 2 34.0113 2.640720 -0.0027 -0.000207 35.5210 2.531572 3 0 1 2 35.5166 2.531875 -0.0044 -0.000303 39.1583 2.303830 1 2 2 2 39.1636 2.303531 0.0053 0.000300 39.8900 2.263143 3 1 0 2 39.8894 2.263175 -0.0006 -0.000032 42.0521 2.151391 3 1 1 2 42.0538 2.151309 0.0017 0.000081 43.7094 2.073409 1 1 3 2 43.7029 2.073703 -0.0065 -0.000294 45.1661 2.009726 2 0 3 2 45.1639 2.009819 -0.0022 -0.000093 46.6781 1.947958 2 2 2 2 46.6792 1.947914 0.0011 0.000044 48.0669 1.894759 3 1 2 2 48.0691 1.894678 0.0022 0.000081 48.6867 1.872031 3 2 0 2 48.6867 1.872031 0.0000 0.000000 49.3417 1.848655 1 2 3 2 49.3425 1.848628 0.0008 0.000028 50.5487 1.807226 2 3 1 2 50.5488 1.807224 0.0001 0.000002 51.3591 1.780545 4 1 0 2 51.3556 1.780657 -0.0035 -0.000112 52.0681 1.757911 4 0 2 2 52.0701 1.757848 0.0020 0.000063 52.9035 1.732054 0 0 4 2 52.9021 1.732097 -0.0014 -0.000042 60.0274 1.542080 4 2 0 2 60.0268 1.542094 -0.0006 -0.000014 60.4787 1.531630 3 3 1 2 60.4825 1.531543 0.0038 0.000087 62.9912 1.476357 5 0 2 2 62.9906 1.476369 -0.0006 -0.000012 63.7268 1.461051 3 0 4 2 63.7286 1.461014 0.0018 0.000038 64.0556 1.454332 2 3 3 2 64.0588 1.454267 0.0032 0.000065 78.2033 1.222530 5 2 2 2 78.2003 1.222569 -0.0030 -0.000039 rmse = 0.00002671698 A = 9.4223(1) B = 9.4223(1) C = 6.9283(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 532.69(1)