****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050212 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.033 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.0269 6.807548 1 0 1 2 13.0338 6.803945 0.0069 0.003603 14.7704 6.005877 0 0 2 2 14.7718 6.005327 0.0014 0.000550 16.4130 5.407117 0 1 1 2 16.4144 5.406665 0.0014 0.000452 18.2845 4.856676 1 0 2 2 18.2849 4.856566 0.0004 0.000110 19.6387 4.524166 1 1 1 2 19.6431 4.523167 0.0044 0.001000 21.5402 4.128279 2 0 0 2 21.5402 4.128272 0.0000 0.000007 23.5002 3.787729 1 1 2 2 23.4956 3.788462 -0.0046 -0.000732 24.7280 3.602120 1 0 3 2 24.7261 3.602387 -0.0019 -0.000267 26.7037 3.339598 0 1 3 2 26.7042 3.339534 0.0005 0.000064 28.8536 3.095180 1 1 3 2 28.8469 3.095883 -0.0067 -0.000703 29.7630 3.002540 0 0 4 2 29.7618 3.002664 -0.0012 -0.000123 32.3749 2.765772 1 2 1 2 32.3725 2.765969 -0.0024 -0.000197 33.4038 2.682811 3 0 1 2 33.4058 2.682653 0.0020 0.000158 34.9279 2.569045 1 2 2 2 34.9267 2.569130 -0.0012 -0.000085 35.8997 2.501634 3 0 2 2 35.8950 2.501952 -0.0047 -0.000318 37.0173 2.428565 2 0 4 2 37.0217 2.428283 0.0044 0.000282 39.8563 2.261731 2 2 2 2 39.8590 2.261583 0.0027 0.000148 42.3957 2.131842 0 2 4 2 42.3945 2.131902 -0.0012 -0.000059 43.8511 2.064349 4 0 0 2 43.8559 2.064136 0.0048 0.000213 44.5284 2.034486 4 0 1 2 44.5324 2.034312 0.0040 0.000173 45.2967 2.001722 0 0 6 2 45.2954 2.001776 -0.0013 -0.000053 46.6796 1.945549 1 0 6 2 46.6830 1.945416 0.0034 0.000133 47.1179 1.928455 3 2 2 2 47.1146 1.928583 -0.0033 -0.000128 50.2576 1.815012 3 2 3 2 50.2542 1.815128 -0.0034 -0.000116 54.3166 1.688491 4 2 1 2 54.3159 1.688511 -0.0007 -0.000020 56.1842 1.636678 1 2 6 2 56.1859 1.636634 0.0017 0.000044 56.8586 1.618845 3 0 6 2 56.8582 1.618855 -0.0004 -0.000010 59.4860 1.553421 3 2 5 2 59.4885 1.553363 0.0025 0.000058 61.2079 1.513758 0 4 0 2 61.2101 1.513709 0.0022 0.000049 61.7699 1.501320 0 0 8 2 61.7693 1.501332 -0.0006 -0.000012 62.6249 1.482851 4 2 4 2 62.6206 1.482943 -0.0043 -0.000092 rmse = 0.00002852648 A = 8.2565(2) B = 6.0548(2) C = 12.0106(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 600.43(2)