****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050291 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.046 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.356610.630290 0 0 2 2 8.3646 10.620045 0.0080 0.010244 9.7595 9.097916 1 0 0 2 9.7730 9.085292 0.0135 0.012624 15.8978 5.586072 1 0 3 2 15.9021 5.584557 0.0043 0.001516 16.7222 5.311733 0 0 4 2 16.7276 5.310023 0.0054 0.001710 16.9288 5.247194 1 1 0 2 16.9346 5.245396 0.0058 0.001798 17.4439 5.092984 1 1 1 2 17.4459 5.092406 0.0020 0.000578 19.3851 4.585925 1 0 4 2 19.3915 4.584429 0.0064 0.001496 19.5676 4.543463 2 0 0 2 19.5711 4.542646 0.0035 0.000817 21.0999 4.216124 1 1 3 2 21.1070 4.214711 0.0071 0.001413 23.2871 3.824061 2 0 3 2 23.2916 3.823337 0.0045 0.000725 25.1743 3.540978 0 0 6 2 25.1812 3.540015 0.0069 0.000963 25.9645 3.434786 2 1 0 2 25.9712 3.433918 0.0067 0.000868 26.3105 3.390316 2 1 1 2 26.3138 3.389901 0.0033 0.000415 27.0371 3.300676 1 1 5 2 27.0326 3.301213 -0.0045 -0.000537 27.3281 3.266127 2 1 2 2 27.3176 3.267360 -0.0105 -0.001233 29.5113 3.028907 3 0 0 2 29.5160 3.028431 0.0047 0.000476 30.4828 2.934405 1 1 6 2 30.4839 2.934299 0.0011 0.000105 31.0901 2.878371 1 0 7 2 31.0939 2.878030 0.0038 0.000341 32.0679 2.792675 2 0 6 2 32.0726 2.792278 0.0047 0.000397 33.5721 2.670737 2 1 5 2 33.5749 2.670517 0.0028 0.000219 35.2315 2.548489 1 0 8 2 35.2324 2.548423 0.0009 0.000066 35.6406 2.520130 3 1 0 2 35.6453 2.519807 0.0047 0.000324 35.9165 2.501377 1 3 1 2 35.9034 2.502260 -0.0131 -0.000883 37.9279 2.373058 3 1 3 2 37.9133 2.373938 -0.0146 -0.000881 39.1591 2.301147 3 0 6 2 39.1575 2.301240 -0.0016 -0.000093 45.4295 1.996716 3 0 8 2 45.4366 1.996421 0.0071 0.000294 46.8414 1.939708 3 2 4 2 46.8290 1.940194 -0.0124 -0.000486 47.5640 1.911883 4 0 6 2 47.5697 1.911668 0.0057 0.000215 49.8993 1.827656 1 3 8 2 49.8980 1.827702 -0.0013 -0.000046 50.8290 1.796356 1 4 5 2 50.8232 1.796548 -0.0058 -0.000191 51.6446 1.769862 0 0 12 2 51.6401 1.770008 -0.0045 -0.000145 54.0189 1.697475 3 3 3 2 54.0191 1.697469 0.0002 0.000006 56.9567 1.616626 5 0 6 2 56.9599 1.616541 0.0032 0.000085 59.8562 1.544994 4 2 6 2 59.8626 1.544843 0.0064 0.000151 61.2078 1.514050 6 0 0 2 61.2004 1.514215 -0.0074 -0.000165 63.3757 1.467341 2 2 12 2 63.3849 1.467150 0.0092 0.000191 68.1250 1.376079 4 3 6 2 68.1217 1.376138 -0.0033 -0.000059 69.5245 1.351742 2 0 15 2 69.5180 1.351852 -0.0065 -0.000110 71.9855 1.311432 4 4 0 2 71.9908 1.311349 0.0053 0.000083 77.6230 1.229601 4 4 6 2 77.6163 1.229690 -0.0067 -0.000089 80.9627 1.187064 6 2 6 2 80.9705 1.186969 0.0078 0.000095 rmse = 0.00006324954 A =10.4908(2) B =10.4908(2) C =21.2401(9) Alpha =90 Beta =90 Gamma =120 Volume = 2024.4(0)