****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040025 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.038 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.7670 4.998681 1 1 0 2 17.7603 5.000570 -0.0067 -0.001888 20.5315 4.330186 2 0 0 2 20.5294 4.330620 -0.0021 -0.000434 20.6988 4.295498 1 1 1 2 20.7018 4.294882 0.0030 0.000617 21.2020 4.194490 0 0 2 2 21.2109 4.192752 0.0089 0.001738 23.1307 3.848341 2 0 1 2 23.1341 3.847789 0.0034 0.000552 23.5958 3.773405 1 0 2 2 23.5931 3.773832 -0.0027 -0.000427 27.2563 3.273668 1 2 0 2 27.2565 3.273641 0.0002 0.000027 29.3066 3.048839 2 1 1 2 29.3001 3.049497 -0.0065 -0.000657 29.6670 3.012569 2 0 2 2 29.6699 3.012285 0.0029 0.000284 30.9827 2.887414 3 0 0 2 30.9864 2.887080 0.0037 0.000333 34.7760 2.580306 1 2 2 2 34.7762 2.580290 0.0002 0.000016 35.9273 2.500127 2 2 0 2 35.9250 2.500285 -0.0023 -0.000158 37.4414 2.402325 3 1 0 2 37.4435 2.402196 0.0021 0.000129 38.3395 2.348035 2 0 3 2 38.3321 2.348469 -0.0074 -0.000434 39.0120 2.309054 1 3 1 2 39.0075 2.309307 -0.0045 -0.000254 41.7154 2.165310 4 0 0 2 41.7154 2.165310 0.0000 0.000000 42.0804 2.147352 2 2 2 2 42.0786 2.147441 -0.0018 -0.000089 42.5275 2.125785 2 1 3 2 42.5290 2.125714 0.0015 0.000071 43.1548 2.096299 0 0 4 2 43.1531 2.096376 -0.0017 -0.000077 43.4086 2.084618 1 3 2 2 43.4149 2.084332 0.0063 0.000286 45.6648 1.986643 2 3 0 2 45.6555 1.987025 -0.0093 -0.000381 46.9975 1.933321 3 2 1 2 46.9933 1.933484 -0.0042 -0.000162 49.4185 1.844052 4 1 1 2 49.4262 1.843784 0.0077 0.000268 50.8477 1.795484 2 3 2 2 50.8446 1.795586 -0.0031 -0.000103 53.5181 1.711956 4 0 3 2 53.5242 1.711774 0.0061 0.000182 56.8385 1.619507 3 2 3 2 56.8382 1.619514 -0.0003 -0.000007 57.5596 1.600907 5 0 2 2 57.5564 1.600988 -0.0032 -0.000081 60.7258 1.524742 4 2 2 2 60.7255 1.524748 -0.0003 -0.000007 63.1222 1.472464 5 0 3 2 63.1243 1.472421 0.0021 0.000044 63.8049 1.458336 5 1 2 2 63.7990 1.458456 -0.0059 -0.000121 65.1370 1.431678 3 3 3 2 65.1396 1.431627 0.0026 0.000050 67.5118 1.386947 5 2 0 2 67.5139 1.386908 0.0021 0.000038 68.1700 1.375142 1 3 5 2 68.1709 1.375127 0.0009 0.000016 69.7211 1.348277 3 4 2 2 69.7215 1.348269 0.0004 0.000008 71.6326 1.316904 5 2 2 2 71.6429 1.316739 0.0103 0.000164 73.9261 1.281594 3 2 5 2 73.9244 1.281619 -0.0017 -0.000026 74.7956 1.268828 3 4 3 2 74.8003 1.268760 0.0047 0.000068 80.9849 1.186701 7 0 2 2 80.9831 1.186723 -0.0018 -0.000022 85.8590 1.131345 7 0 3 2 85.8516 1.131424 -0.0074 -0.000079 rmse = 0.00005021983 A = 10.0011(2) B = 10.0011(2) C = 8.3855(4) Alpha = 90. Beta = 90. Gamma = 120. Volume = 726.37(3)