****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040098 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.043 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.9023 8.140415 1 0 0 2 10.9106 8.134192 0.0083 0.006223 16.8911 5.257924 1 0 1 2 16.9014 5.254744 0.0103 0.003180 18.9184 4.697526 1 1 0 2 18.9235 4.696278 0.0051 0.001249 21.8782 4.066999 2 0 0 2 21.8777 4.067096 -0.0005 -0.000096 25.9028 3.442450 0 0 2 2 25.9064 3.441980 0.0036 0.000469 28.1677 3.170162 1 0 2 2 28.1704 3.169868 0.0027 0.000294 29.0589 3.074789 1 2 0 2 29.0623 3.074435 0.0034 0.000353 31.8939 2.807278 1 2 1 2 31.8949 2.807195 0.0010 0.000082 32.2656 2.775738 1 1 2 2 32.2603 2.776182 -0.0053 -0.000443 33.0566 2.711017 3 0 0 2 33.0518 2.711397 -0.0048 -0.000380 34.1386 2.627419 2 0 2 2 34.1392 2.627372 0.0006 0.000047 35.5998 2.522723 3 0 1 2 35.5992 2.522765 -0.0006 -0.000042 39.2985 2.293127 1 2 2 2 39.3021 2.292927 0.0036 0.000200 39.9734 2.255911 3 1 0 2 39.9714 2.256019 -0.0020 -0.000108 40.6017 2.222402 2 2 1 2 40.6016 2.222406 -0.0001 -0.000003 42.1558 2.143913 3 1 1 2 42.1575 2.143830 0.0017 0.000083 43.9233 2.061567 1 1 3 2 43.9202 2.061707 -0.0031 -0.000140 44.5636 2.033392 4 0 0 2 44.5600 2.033548 -0.0036 -0.000156 45.3821 1.998568 2 0 3 2 45.3835 1.998511 0.0014 0.000057 46.8355 1.939822 2 2 2 2 46.8374 1.939747 0.0019 0.000075 48.2281 1.886961 3 1 2 2 48.2314 1.886839 0.0033 0.000122 48.7959 1.866304 3 2 0 2 48.8012 1.866112 0.0053 0.000192 49.5736 1.838805 1 2 3 2 49.5701 1.838926 -0.0035 -0.000120 50.6814 1.801146 2 3 1 2 50.6826 1.801107 0.0012 0.000039 51.4899 1.774724 1 4 0 2 51.4805 1.775026 -0.0094 -0.000302 52.2414 1.750928 4 0 2 2 52.2451 1.750813 0.0037 0.000115 53.2235 1.720884 0 0 4 2 53.2200 1.720990 -0.0035 -0.000106 56.0592 1.640302 2 3 2 2 56.0512 1.640516 -0.0080 -0.000214 57.2628 1.608625 1 3 3 2 57.2587 1.608732 -0.0041 -0.000106 60.1824 1.537322 4 2 0 2 60.1869 1.537218 0.0045 0.000104 63.2038 1.470857 5 0 2 2 63.2053 1.470826 0.0015 0.000032 64.0701 1.453030 3 0 4 2 64.0710 1.453011 0.0009 0.000019 65.2707 1.429159 1 5 1 2 65.2729 1.429115 0.0022 0.000044 71.8971 1.312780 3 4 1 2 71.9013 1.312714 0.0042 0.000066 75.6546 1.256601 1 2 5 2 75.6582 1.256550 0.0036 0.000052 78.4876 1.218160 5 2 2 2 78.4841 1.218206 -0.0035 -0.000046 88.8394 1.100965 5 3 2 2 88.8382 1.100977 -0.0012 -0.000012 rmse = 0.00004141502 A = 9.3925(1) B = 9.3925(1) C = 6.8839(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 525.94(2)