****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050109 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 10.9932 8.073414 0 1 2 2 11.0022 8.066814 0.0090 0.006600 17.1614 5.175658 1 1 0 2 17.1735 5.172031 0.0121 0.003626 22.0533 4.035131 0 2 4 2 22.0628 4.033407 0.0095 0.001724 26.0161 3.427755 1 0 10 2 26.0168 3.427662 0.0007 0.000093 26.4589 3.371292 2 1 1 2 26.4542 3.371876 -0.0047 -0.000584 26.7815 3.331344 1 2 2 2 26.7855 3.330857 0.0040 0.000487 27.6987 3.222906 1 1 9 2 27.6928 3.223583 -0.0059 -0.000676 28.0670 3.181381 2 1 4 2 28.0742 3.180583 0.0072 0.000798 29.9460 2.985610 3 0 0 2 29.9413 2.986074 -0.0047 -0.000463 31.3177 2.857717 0 2 10 2 31.3239 2.857167 0.0062 0.000550 32.7684 2.734272 1 2 8 2 32.7645 2.734590 -0.0039 -0.000318 33.3371 2.688855 3 0 6 2 33.3360 2.688938 -0.0011 -0.000083 33.7850 2.654179 1 1 12 2 33.7915 2.653684 0.0065 0.000495 34.6969 2.586394 2 2 0 2 34.7021 2.586016 0.0052 0.000378 35.9241 2.500696 2 1 10 2 35.9207 2.500929 -0.0034 -0.000232 40.1859 2.244485 1 0 16 2 40.1808 2.244760 -0.0051 -0.000276 41.4893 2.176861 4 0 4 2 41.4867 2.176990 -0.0026 -0.000129 42.0790 2.147676 3 0 12 2 42.0759 2.147828 -0.0031 -0.000151 43.3723 2.086521 1 2 14 2 43.3656 2.086830 -0.0067 -0.000309 44.9493 2.016841 0 4 8 2 44.9525 2.016703 0.0032 0.000137 45.7495 1.983375 2 2 12 2 45.7443 1.983587 -0.0052 -0.000212 47.4283 1.916947 4 0 10 2 47.4190 1.917303 -0.0093 -0.000356 48.4475 1.878938 2 3 8 2 48.4480 1.878919 0.0005 0.000019 48.8579 1.864096 1 4 6 2 48.8630 1.863913 0.0051 0.000183 50.2215 1.816588 0 1 20 2 50.2254 1.816456 0.0039 0.000132 50.7808 1.797867 3 2 10 2 50.7843 1.797752 0.0035 0.000116 51.9810 1.759108 0 5 4 2 51.9805 1.759124 -0.0005 -0.000016 53.4583 1.713887 2 0 20 2 53.4602 1.713831 0.0019 0.000056 56.6760 1.623905 2 3 14 2 56.6722 1.624006 -0.0038 -0.000101 65.2970 1.428656 0 4 20 2 65.3007 1.428584 0.0037 0.000073 66.6115 1.403599 3 4 8 2 66.6091 1.403643 -0.0024 -0.000044 66.9442 1.397424 5 2 6 2 66.9480 1.397354 0.0038 0.000071 72.0260 1.310754 1 0 28 2 72.0273 1.310734 0.0013 0.000021 73.1718 1.293019 4 4 0 2 73.1725 1.293008 0.0007 0.000011 76.0941 1.250436 4 2 20 2 76.0921 1.250464 -0.0020 -0.000028 82.2144 1.172093 2 3 26 2 82.2138 1.172100 -0.0006 -0.000007 rmse = 0.00004265724 A = 10.3440(2) B = 10.3440(2) C = 37.0998(8) Alpha = 90. Beta = 90. Gamma = 120. Volume = 3437.8(1)