****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050122 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.044 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 76.3859 1.246391 4 3 2 2 76.3767 1.246519 -0.0092 -0.000128 39.3121 2.292432 1 2 2 2 39.3051 2.292828 -0.0070 -0.000395 31.9024 2.806653 1 2 1 2 31.8954 2.807251 -0.0070 -0.000598 63.2114 1.470724 5 0 2 2 63.2054 1.470849 -0.0060 -0.000125 57.2679 1.608525 1 3 3 2 57.2633 1.608644 -0.0046 -0.000119 83.6733 1.155325 3 4 3 2 83.6689 1.155374 -0.0044 -0.000049 29.0655 3.074231 1 2 0 2 29.0618 3.074613 -0.0037 -0.000382 48.8028 1.866099 3 2 0 2 48.7995 1.866219 -0.0033 -0.000120 46.8423 1.939603 2 2 2 2 46.8394 1.939718 -0.0029 -0.000115 22.9517 3.878994 1 1 1 2 22.9491 3.879436 -0.0026 -0.000442 69.9330 1.344807 5 1 2 2 69.9305 1.344849 -0.0025 -0.000042 53.2334 1.720624 0 0 4 2 53.2309 1.720698 -0.0025 -0.000074 35.6017 2.522676 3 0 1 2 35.5994 2.522833 -0.0023 -0.000157 51.4806 1.775062 4 1 0 2 51.4785 1.775128 -0.0021 -0.000066 34.1444 2.627077 2 0 2 2 34.1431 2.627175 -0.0013 -0.000098 45.3913 1.998235 2 0 3 2 45.3902 1.998281 -0.0011 -0.000046 60.6544 1.526503 3 3 1 2 60.6534 1.526527 -0.0010 -0.000024 48.2341 1.886785 3 1 2 2 48.2332 1.886818 -0.0009 -0.000034 25.9121 3.441392 0 0 2 2 25.9121 3.441395 0.0000 -0.000003 33.0508 2.711577 3 0 0 2 33.0511 2.711554 0.0003 0.000024 18.9232 4.696643 1 1 0 2 18.9236 4.696548 0.0004 0.000095 25.4590 3.501710 2 0 1 2 25.4596 3.501622 0.0006 0.000088 39.9693 2.256199 3 1 0 2 39.9702 2.256149 0.0009 0.000050 88.8337 1.101033 5 3 2 2 88.8356 1.101015 0.0019 0.000018 43.9249 2.061550 1 1 3 2 43.9272 2.061447 0.0023 0.000103 49.5732 1.838862 1 2 3 2 49.5760 1.838763 0.0028 0.000099 78.4792 1.218285 5 2 2 2 78.4826 1.218241 0.0034 0.000044 28.1718 3.169844 1 0 2 2 28.1755 3.169439 0.0037 0.000405 50.6778 1.801306 2 3 1 2 50.6815 1.801183 0.0037 0.000123 75.6674 1.256437 1 2 5 2 75.6712 1.256384 0.0038 0.000054 72.5450 1.302656 2 5 0 2 72.5494 1.302588 0.0044 0.000068 52.2418 1.750953 4 0 2 2 52.2464 1.750811 0.0046 0.000142 42.1519 2.144161 3 1 1 2 42.1572 2.143906 0.0053 0.000255 32.2592 2.776377 1 1 2 2 32.2645 2.775930 0.0053 0.000447 16.8983 5.256072 1 0 1 2 16.9039 5.254350 0.0056 0.001722 21.8713 4.068494 2 0 0 2 21.8776 4.067330 0.0063 0.001163 71.8914 1.312890 3 4 1 2 71.8984 1.312779 0.0070 0.000111 56.0448 1.640722 2 3 2 2 56.0521 1.640526 0.0073 0.000196 10.9029 8.140876 1 0 0 2 10.9112 8.134661 0.0083 0.006216 rmse = 0.00004816568 A = 9.3930(1) B = 9.3930(1) C = 6.8827(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 525.91(2)