****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040069 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.033 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.0842 4.424607 1 1 0 2 20.0856 4.424294 0.0014 0.000314 20.9221 4.248984 0 2 0 2 20.9275 4.247900 0.0054 0.001084 24.8068 3.590818 1 1 1 2 24.8104 3.590298 0.0036 0.000520 25.5028 3.494250 0 2 1 2 25.5040 3.494092 0.0012 0.000159 29.0790 3.071655 0 0 2 2 29.0756 3.072004 -0.0034 -0.000349 30.9538 2.889554 0 1 2 2 30.9605 2.888943 0.0067 0.000612 33.9380 2.641741 1 0 2 2 33.9264 2.642617 -0.0116 -0.000876 34.6168 2.591428 2 0 0 2 34.6194 2.591241 0.0026 0.000187 35.5780 2.523523 1 1 2 2 35.5803 2.523365 0.0023 0.000159 40.7866 2.212215 2 2 0 2 40.7879 2.212147 0.0013 0.000068 42.5574 2.124102 0 4 0 2 42.5606 2.123950 0.0032 0.000152 43.4741 2.081380 2 2 1 2 43.4748 2.081348 0.0007 0.000031 45.1551 2.007668 0 4 1 2 45.1617 2.007388 0.0066 0.000280 45.7957 1.981043 2 0 2 2 45.8039 1.980706 0.0082 0.000337 47.0279 1.931932 1 3 2 2 47.0242 1.932076 -0.0037 -0.000144 49.0110 1.858246 1 1 3 2 49.0027 1.858540 -0.0083 -0.000294 49.3883 1.844920 0 2 3 2 49.3919 1.844792 0.0036 0.000128 50.8551 1.795061 2 2 2 2 50.8524 1.795149 -0.0027 -0.000088 52.3605 1.746907 0 4 2 2 52.3560 1.747046 -0.0045 -0.000139 54.1665 1.692813 3 1 0 2 54.1651 1.692853 -0.0014 -0.000040 56.3565 1.632075 3 1 1 2 56.3579 1.632037 0.0014 0.000038 57.0289 1.614408 1 5 0 2 57.0217 1.614593 -0.0072 -0.000186 58.1164 1.586743 2 4 1 2 58.1095 1.586914 -0.0069 -0.000171 59.1433 1.561603 1 5 1 2 59.1446 1.561573 0.0013 0.000031 60.2275 1.536043 0 0 4 2 60.2293 1.536002 0.0018 0.000041 61.7020 1.502806 2 2 3 2 61.7005 1.502839 -0.0015 -0.000033 65.2529 1.429308 1 5 2 2 65.2577 1.429214 0.0048 0.000094 65.9424 1.416016 0 6 0 2 65.9450 1.415967 0.0026 0.000050 70.8479 1.329472 3 3 2 2 70.8461 1.329500 -0.0018 -0.000029 71.3503 1.321335 2 0 4 2 71.3519 1.321309 0.0016 0.000026 74.8511 1.267946 1 5 3 2 74.8512 1.267944 0.0001 0.000002 78.7353 1.214814 4 2 1 2 78.7368 1.214795 0.0015 0.000019 83.2109 1.160440 1 7 1 2 83.2106 1.160443 -0.0003 -0.000003 rmse = 0.00004724293 A = 5.1824(1) B = 8.4957(2) C = 6.1440(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 270.516(9)