****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060957 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.040 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.7300 7.563690 1 0 0 2 11.7407 7.556799 0.0107 0.006891 15.7342 5.641777 1 0 1 2 15.7412 5.639264 0.0070 0.002513 20.3730 4.363928 1 1 0 2 20.3777 4.362920 0.0047 0.001008 20.9930 4.236180 0 0 2 2 20.9949 4.235810 0.0019 0.000370 24.1012 3.695533 1 0 2 2 24.1052 3.694935 0.0040 0.000598 25.8351 3.450924 2 0 1 2 25.8365 3.450741 0.0014 0.000183 29.4046 3.039054 1 1 2 2 29.4040 3.039114 -0.0006 -0.000059 31.3367 2.855705 1 2 0 2 31.3311 2.856202 -0.0056 -0.000497 31.7475 2.819637 2 0 2 2 31.7476 2.819632 0.0001 0.000005 33.1097 2.706538 1 2 1 2 33.1100 2.706516 0.0003 0.000022 33.8963 2.645433 1 0 3 2 33.8992 2.645215 0.0029 0.000218 35.6521 2.518926 3 0 0 2 35.6520 2.518933 -0.0001 -0.000007 39.8604 2.261883 2 0 3 2 39.8592 2.261948 -0.0012 -0.000064 41.3940 2.181476 2 2 0 2 41.3943 2.181460 0.0003 0.000016 41.7229 2.165020 3 0 2 2 41.7226 2.165036 -0.0003 -0.000016 42.6988 2.117723 0 0 4 2 42.6949 2.117905 -0.0039 -0.000182 43.1649 2.095908 1 3 0 2 43.1655 2.095879 0.0006 0.000029 44.5353 2.034485 3 1 1 2 44.5340 2.034540 -0.0013 -0.000054 45.1527 2.008066 2 1 3 2 45.1516 2.008112 -0.0011 -0.000046 46.8389 1.939567 2 2 2 2 46.8437 1.939379 0.0048 0.000189 47.7332 1.905264 1 1 4 2 47.7327 1.905283 -0.0005 -0.000019 49.4233 1.843941 4 0 1 2 49.4243 1.843907 0.0010 0.000034 53.9763 1.698537 3 2 1 2 53.9793 1.698449 0.0030 0.000088 54.5161 1.682975 3 1 3 2 54.5158 1.682983 -0.0003 -0.000008 56.7793 1.621099 3 0 4 2 56.7810 1.621056 0.0017 0.000044 57.4238 1.604415 2 3 2 2 57.4218 1.604465 -0.0020 -0.000050 58.7931 1.570244 4 0 3 2 58.7945 1.570209 0.0014 0.000035 59.8108 1.545916 2 0 5 2 59.8072 1.546001 -0.0036 -0.000085 60.2157 1.536479 4 1 2 2 60.2068 1.536686 -0.0089 -0.000207 60.9636 1.519396 2 2 4 2 60.9565 1.519557 -0.0071 -0.000161 62.8883 1.477415 2 3 3 2 62.8872 1.477437 -0.0011 -0.000023 64.0048 1.454293 3 3 0 2 64.0041 1.454307 -0.0007 -0.000014 65.5359 1.423952 4 1 3 2 65.5330 1.424008 -0.0029 -0.000055 66.1632 1.411956 0 0 6 2 66.1642 1.411937 0.0010 0.000019 69.4221 1.353383 2 4 2 2 69.4294 1.353258 0.0073 0.000124 70.2047 1.340191 1 5 1 2 70.2071 1.340151 0.0024 0.000040 71.5871 1.317655 1 3 5 2 71.5891 1.317624 0.0020 0.000032 72.6372 1.301162 1 4 4 2 72.6388 1.301138 0.0016 0.000024 73.1921 1.292655 5 1 2 2 73.2016 1.292511 0.0095 0.000144 74.4190 1.274341 2 4 3 2 74.4149 1.274401 -0.0041 -0.000060 75.4497 1.259462 6 0 0 2 75.4494 1.259467 -0.0003 -0.000005 77.4642 1.231644 3 0 6 2 77.4641 1.231645 -0.0001 -0.000001 79.9973 1.198875 3 3 4 2 79.9974 1.198873 0.0001 0.000002 85.8909 1.131024 4 0 6 2 85.8956 1.130974 0.0047 0.000050 87.7116 1.112166 5 2 3 2 87.7041 1.112242 -0.0075 -0.000076 rmse = 0.00004547762 A =8.7258(1) B =8.7258(1) C =8.4716(2) Alpha =90 Beta =90 Gamma =120 Volume = 558.61(1)