****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040043 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.053 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.3795 8.559620 1 1 0 2 10.3822 8.557409 0.0027 0.002211 13.8151 6.429467 1 0 1 2 13.8272 6.423838 0.0121 0.005629 14.6764 6.052648 2 0 0 2 14.6804 6.051002 0.0040 0.001646 20.1930 4.405443 1 2 1 2 20.1968 4.404616 0.0038 0.000828 20.7920 4.279532 2 2 0 2 20.7961 4.278704 0.0041 0.000827 23.2638 3.829070 3 1 0 2 23.2766 3.826990 0.0128 0.002080 25.0322 3.561849 3 0 1 2 25.0377 3.561083 0.0055 0.000765 25.7326 3.466265 1 1 2 2 25.7401 3.465272 0.0075 0.000993 29.1307 3.068447 2 3 1 2 29.1249 3.069049 -0.0058 -0.000602 32.7647 2.735386 1 4 1 2 32.7434 2.737116 -0.0213 -0.001730 33.2950 2.692951 3 1 2 2 33.2958 2.692885 0.0008 0.000066 39.0869 2.305663 4 3 1 2 39.0862 2.305702 -0.0007 -0.000039 41.0113 2.201664 4 2 2 2 40.9988 2.202308 -0.0125 -0.000643 41.9546 2.154254 5 2 1 2 41.9479 2.154584 -0.0067 -0.000329 42.2246 2.141084 3 0 3 2 42.2206 2.141279 -0.0040 -0.000195 43.6282 2.075315 3 5 0 2 43.6246 2.075477 -0.0036 -0.000162 48.0176 1.895139 0 0 4 2 48.0225 1.894955 0.0049 0.000184 49.7229 1.833992 4 5 1 2 49.7266 1.833865 0.0037 0.000127 50.1174 1.820461 3 5 2 2 50.1197 1.820383 0.0023 0.000078 56.6857 1.623914 2 7 1 2 56.6920 1.623748 0.0063 0.000166 58.0410 1.589143 7 3 0 2 58.0439 1.589071 0.0029 0.000072 62.7424 1.480790 5 1 4 2 62.7393 1.480856 -0.0031 -0.000066 63.4723 1.465494 3 7 2 2 63.4736 1.465466 0.0013 0.000028 66.4445 1.406911 7 5 0 2 66.4488 1.406829 0.0043 0.000082 67.8139 1.381772 2 3 5 2 67.8243 1.381585 0.0104 0.000187 68.5607 1.368519 8 2 2 2 68.5585 1.368558 -0.0022 -0.000039 69.8465 1.346418 6 2 4 2 69.8451 1.346442 -0.0014 -0.000024 79.4669 1.205715 6 1 5 2 79.4591 1.205813 -0.0078 -0.000098 rmse = 0.00006677165 A = 12.1020(4) B = 12.1020(4) C = 7.5798(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1110.13(7)