****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040028 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.041 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.1651 7.293812 1 1 0 2 12.1750 7.287862 0.0099 0.005950 18.1161 4.903633 0 2 1 2 18.1233 4.901699 0.0072 0.001934 21.1313 4.208903 3 0 0 2 21.1377 4.207649 0.0064 0.001254 21.8698 4.068152 2 1 1 2 21.8743 4.067318 0.0045 0.000834 23.9494 3.718798 0 1 2 2 23.9550 3.717940 0.0056 0.000858 24.4457 3.644285 2 2 0 2 24.4481 3.643931 0.0024 0.000354 26.9385 3.311933 2 0 2 2 26.9391 3.311865 0.0006 0.000068 27.9607 3.192956 -1 4 1 2 27.9631 3.192691 0.0024 0.000264 29.6419 3.015326 1 2 2 2 29.6438 3.015136 0.0019 0.000190 30.5813 2.924683 4 0 1 2 30.5845 2.924381 0.0032 0.000302 32.5181 2.754554 1 4 0 2 32.5181 2.754553 0.0000 0.000001 33.0182 2.713915 3 2 1 2 33.0167 2.714032 -0.0015 -0.000117 34.4727 2.602527 4 -1 2 2 34.4742 2.602420 0.0015 0.000107 36.7912 2.443486 2 -1 3 2 36.7902 2.443548 -0.0010 -0.000062 37.4585 2.401428 0 5 1 2 37.4597 2.401356 0.0012 0.000072 39.5184 2.280740 2 4 1 2 39.5185 2.280735 0.0001 0.000004 40.8796 2.207807 3 0 3 2 40.8776 2.207910 -0.0020 -0.000103 41.4861 2.176889 5 1 1 2 41.4911 2.176637 0.0050 0.000252 42.7026 2.117588 5 0 2 2 42.6985 2.117783 -0.0041 -0.000195 44.5588 2.033508 4 2 2 2 44.5553 2.033659 -0.0035 -0.000151 44.8451 2.021176 5 2 0 2 44.8425 2.021289 -0.0026 -0.000113 46.3585 1.958597 1 5 2 2 46.3528 1.958824 -0.0057 -0.000227 51.5406 1.773027 6 -3 3 2 51.5403 1.773037 -0.0003 -0.000009 52.0539 1.756731 3 5 1 2 52.0543 1.756719 0.0004 0.000012 53.0755 1.725273 7 -1 2 2 53.0733 1.725338 -0.0022 -0.000065 53.9107 1.700479 1 3 4 2 53.9131 1.700409 0.0024 0.000070 56.2205 1.635917 0 7 2 2 56.2145 1.636077 -0.0060 -0.000160 57.0245 1.614730 3 2 4 2 57.0228 1.614773 -0.0017 -0.000044 61.4923 1.507607 -2 6 4 2 61.4941 1.507568 0.0018 0.000039 65.6340 1.422079 3 1 5 2 65.6355 1.422049 0.0015 0.000029 66.5227 1.405208 7 1 3 2 66.5190 1.405278 -0.0037 -0.000070 66.9530 1.397213 10 -3 1 2 66.9585 1.397112 0.0055 0.000101 69.2855 1.355735 3 6 3 2 69.2833 1.355773 -0.0022 -0.000038 78.6161 1.216462 -2 10 3 2 78.6197 1.216415 0.0036 0.000047 rmse = 0.00003384617 A = 14.5757(2) B = 14.5757(2) C = 7.7810(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 1431.62(4)