****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060180 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.019 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.8472 8.163522 1 0 0 2 10.8554 8.157369 0.0082 0.006152 16.8557 5.261375 1 0 1 2 16.8638 5.258866 0.0081 0.002509 18.8448 4.709724 1 1 0 2 18.8451 4.709659 0.0003 0.000065 21.7890 4.078982 2 0 0 2 21.7906 4.078685 0.0016 0.000298 22.8800 3.886731 1 1 1 2 22.8833 3.886174 0.0033 0.000556 25.3807 3.508882 2 0 1 2 25.3843 3.508387 0.0036 0.000494 25.8985 3.439839 0 0 2 2 25.9002 3.439616 0.0017 0.000222 28.1480 3.169657 1 0 2 2 28.1505 3.169386 0.0025 0.000272 28.9539 3.083183 1 2 0 2 28.9538 3.083196 -0.0001 -0.000012 31.7963 2.813588 1 2 1 2 31.7969 2.813536 0.0006 0.000052 32.2166 2.777814 1 1 2 2 32.2180 2.777694 0.0014 0.000120 32.9286 2.719325 3 0 0 2 32.9311 2.719123 0.0025 0.000202 34.0872 2.629449 2 0 2 2 34.0874 2.629433 0.0002 0.000017 35.4873 2.528796 3 0 1 2 35.4880 2.528750 0.0007 0.000046 39.2277 2.295741 1 2 2 2 39.2257 2.295852 -0.0020 -0.000111 39.8314 2.262310 3 1 0 2 39.8289 2.262447 -0.0025 -0.000137 42.0200 2.149347 3 1 1 2 42.0230 2.149199 0.0030 0.000148 42.3545 2.133136 3 0 2 2 42.3553 2.133095 0.0008 0.000040 43.8918 2.061890 1 1 3 2 43.8963 2.061690 0.0045 0.000200 45.3561 1.998640 2 0 3 2 45.3514 1.998838 -0.0047 -0.000197 46.7310 1.942966 2 2 2 2 46.7279 1.943087 -0.0031 -0.000121 48.1181 1.890124 3 1 2 2 48.1160 1.890203 -0.0021 -0.000079 48.6340 1.871265 3 2 0 2 48.6295 1.871429 -0.0045 -0.000164 49.5173 1.839920 1 2 3 2 49.5155 1.839981 -0.0018 -0.000061 50.5166 1.805829 2 3 1 2 50.5174 1.805801 0.0008 0.000027 51.2985 1.780115 4 1 0 2 51.2995 1.780084 0.0010 0.000031 52.1131 1.754179 4 0 2 2 52.1126 1.754194 -0.0005 -0.000014 53.2317 1.719911 0 0 4 2 53.2351 1.719808 0.0034 0.000103 54.5018 1.682779 1 0 4 2 54.5006 1.682815 -0.0012 -0.000036 55.9052 1.643802 2 3 2 2 55.9028 1.643868 -0.0024 -0.000066 57.1674 1.610458 1 3 3 2 57.1653 1.610512 -0.0021 -0.000054 58.0704 1.587538 5 0 1 2 58.0743 1.587442 0.0039 0.000096 59.9758 1.541560 4 2 0 2 59.9742 1.541598 -0.0016 -0.000038 60.4564 1.530447 3 3 1 2 60.4524 1.530538 -0.0040 -0.000092 63.0251 1.474090 5 0 2 2 63.0264 1.474063 0.0013 0.000028 63.4581 1.465068 1 5 0 2 63.4562 1.465107 -0.0019 -0.000039 65.0586 1.432831 1 5 1 2 65.0516 1.432968 -0.0070 -0.000137 69.7195 1.347974 1 5 2 2 69.7226 1.347921 0.0031 0.000053 71.6469 1.316365 3 4 1 2 71.6519 1.316285 0.0050 0.000080 72.2929 1.306181 2 5 0 2 72.2901 1.306224 -0.0028 -0.000043 74.0510 1.279450 4 2 3 2 74.0571 1.279361 0.0061 0.000090 75.6456 1.256385 1 2 5 2 75.6428 1.256425 -0.0028 -0.000040 76.1356 1.249512 4 3 2 2 76.1397 1.249455 0.0041 0.000057 78.2345 1.221150 5 2 2 2 78.2357 1.221135 0.0012 0.000015 88.5381 1.103693 5 3 2 2 88.5360 1.103714 -0.0021 -0.000021 rmse = 0.00003575998 A =9.41932(9) B =9.41932(9) C =6.8792(1) Alpha =90 Beta =90 Gamma =120 Volume = 528.58(1)