****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040095 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.022 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.3496 7.804811 1 0 1 2 11.3548 7.801216 0.0052 0.003595 13.9626 6.347238 1 1 0 2 13.9689 6.344370 0.0063 0.002868 19.5626 4.539056 1 0 3 2 19.5565 4.540461 -0.0061 -0.001405 19.7854 4.488386 2 0 0 2 19.7954 4.486147 0.0100 0.002239 22.5290 3.947077 0 0 4 2 22.5224 3.948217 -0.0066 -0.001140 22.8597 3.890665 2 1 1 2 22.8698 3.888973 0.0101 0.001692 24.8889 3.577586 2 1 2 2 24.8917 3.577188 0.0028 0.000398 26.5954 3.351586 1 1 4 2 26.5911 3.352115 -0.0043 -0.000530 28.1221 3.172866 2 2 0 2 28.1283 3.172185 0.0062 0.000681 29.9914 2.979083 1 0 5 2 29.9887 2.979349 -0.0027 -0.000266 31.7966 2.813832 2 1 4 2 31.7915 2.814274 -0.0051 -0.000442 32.0356 2.793369 3 1 1 2 32.0449 2.792579 0.0093 0.000790 33.5582 2.669945 3 1 2 2 33.5555 2.670153 -0.0027 -0.000209 36.1834 2.481910 2 1 5 2 36.1839 2.481879 0.0005 0.000030 36.9706 2.430819 1 1 6 2 36.9644 2.431212 -0.0062 -0.000393 40.9954 2.200854 2 1 6 2 40.9951 2.200871 -0.0003 -0.000017 45.1749 2.006370 4 2 0 2 45.1774 2.006266 0.0025 0.000104 53.1591 1.722183 1 0 9 2 53.1607 1.722136 0.0016 0.000047 58.4071 1.579260 0 0 10 2 58.4060 1.579287 -0.0011 -0.000026 59.7754 1.546324 3 2 8 2 59.7654 1.546559 -0.0100 -0.000235 69.4902 1.351915 2 1 11 2 69.4976 1.351788 0.0074 0.000126 84.1557 1.149675 7 3 3 2 84.1552 1.149681 -0.0005 -0.000006 rmse = 0.00005015535 A = 8.9722(3) B = 8.9722(3) C = 15.7928(5) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1271.35(8)