****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050276 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.047 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.5530 7.071914 1 1 1 2 12.5619 7.066879 0.0089 0.005034 14.4989 6.123801 2 0 0 2 14.5077 6.120097 0.0088 0.003704 16.2181 5.476433 2 1 0 2 16.2254 5.473981 0.0073 0.002452 17.7734 4.999292 2 1 1 2 17.7815 4.997038 0.0081 0.002253 20.5463 4.328887 2 2 0 2 20.5526 4.327562 0.0063 0.001325 21.8061 4.081020 2 2 1 2 21.8113 4.080065 0.0052 0.000956 24.1360 3.691321 3 1 1 2 24.1411 3.690557 0.0051 0.000764 26.2847 3.393698 3 0 2 2 26.2759 3.394819 -0.0088 -0.001121 27.2819 3.271662 3 1 2 2 27.2847 3.271329 0.0028 0.000332 29.2034 3.060274 4 0 0 2 29.2056 3.060049 0.0022 0.000225 30.1236 2.968707 4 1 0 2 30.1238 2.968683 0.0002 0.000024 31.0176 2.885020 4 1 1 2 31.0174 2.885041 -0.0002 -0.000021 31.8874 2.808165 3 3 1 2 31.8882 2.808093 0.0008 0.000072 32.7366 2.737130 4 2 0 2 32.7383 2.736991 0.0017 0.000139 33.5667 2.671220 4 1 2 2 33.5692 2.671029 0.0025 0.000190 34.3841 2.609479 3 3 2 2 34.3822 2.609618 -0.0019 -0.000140 35.9619 2.498375 4 2 2 2 35.9598 2.498519 -0.0021 -0.000144 37.4770 2.400653 4 3 1 2 37.4795 2.400500 0.0025 0.000154 38.2175 2.355767 3 3 3 2 38.2199 2.355626 0.0024 0.000140 39.6673 2.272841 4 3 2 2 39.6654 2.272947 -0.0019 -0.000106 40.3686 2.234913 5 1 2 2 40.3718 2.234743 0.0032 0.000170 42.4323 2.130750 4 4 1 2 42.4324 2.130744 0.0001 0.000005 43.1103 2.098760 4 3 3 2 43.1013 2.099176 -0.0090 -0.000416 43.7601 2.069056 5 1 3 2 43.7620 2.068970 0.0019 0.000086 44.4124 2.040137 6 0 0 2 44.4148 2.040032 0.0024 0.000105 45.0578 2.012372 6 1 0 2 45.0601 2.012276 0.0023 0.000097 45.6992 1.985580 5 3 2 2 45.6982 1.985622 -0.0010 -0.000042 46.9546 1.935323 6 0 2 2 46.9541 1.935345 -0.0005 -0.000021 48.1902 1.888499 5 1 4 2 48.1847 1.888703 -0.0055 -0.000204 48.7925 1.866564 5 3 3 2 48.7912 1.866612 -0.0013 -0.000048 49.9869 1.824684 5 4 2 2 49.9876 1.824660 0.0007 0.000023 50.5733 1.804874 6 3 1 2 50.5780 1.804718 0.0047 0.000156 52.8928 1.730987 5 4 3 2 52.8916 1.731025 -0.0012 -0.000037 53.4561 1.714052 7 1 1 2 53.4588 1.713970 0.0027 0.000082 54.0247 1.697331 6 4 0 2 54.0220 1.697410 -0.0027 -0.000079 54.5757 1.681474 6 4 1 2 54.5811 1.681320 0.0054 0.000154 56.2406 1.635539 6 2 4 2 56.2359 1.635665 -0.0047 -0.000126 56.7766 1.621352 7 2 2 2 56.7804 1.621253 0.0038 0.000098 57.8596 1.593529 7 3 1 2 57.8593 1.593538 -0.0003 -0.000009 59.4532 1.554529 6 5 1 2 59.4542 1.554506 0.0010 0.000023 61.5356 1.506781 7 1 4 2 61.5409 1.506664 0.0053 0.000118 62.5752 1.484205 8 0 2 2 62.5688 1.484342 -0.0064 -0.000136 63.0849 1.473426 7 2 4 2 63.0791 1.473546 -0.0058 -0.000121 64.5981 1.442491 6 6 0 2 64.5966 1.442521 -0.0015 -0.000029 65.6023 1.422805 7 4 3 2 65.5977 1.422894 -0.0046 -0.000089 66.0991 1.413302 7 1 5 2 66.0952 1.413376 -0.0039 -0.000074 69.0510 1.359871 8 4 1 2 69.0423 1.360022 -0.0087 -0.000151 77.5730 1.230280 7 7 1 2 77.5801 1.230186 0.0071 0.000094 79.8850 1.200365 8 6 2 2 79.8942 1.200250 0.0092 0.000115 88.1164 1.108166 9 4 5 2 88.1155 1.108175 -0.0009 -0.000009 rmse = 0.00004730944 A =12.2402(1) B =12.2402(1) C =12.2402(1) Alpha =90 Beta =90 Gamma =90 Volume = 1833.86(6)