****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070498 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.023 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 22.9636 3.873556 3 1 0 2 22.9670 3.872994 0.0034 0.000562 26.6525 3.344734 1 3 0 2 26.6577 3.344098 0.0052 0.000636 27.3925 3.255957 3 2 0 2 27.3951 3.255653 0.0026 0.000304 29.4227 3.035568 2 3 0 2 29.4290 3.034932 0.0063 0.000637 36.9249 2.433831 5 1 0 2 36.9207 2.434097 -0.0042 -0.000266 40.8515 2.208364 3 4 0 2 40.8531 2.208280 0.0016 0.000084 41.6398 2.168336 3 2 1 2 41.6398 2.168336 0.0000 0.000000 43.3641 2.085981 6 0 0 2 43.3585 2.086238 -0.0056 -0.000258 44.6123 2.030441 5 3 0 2 44.6156 2.030299 0.0033 0.000143 45.3050 2.000977 4 4 0 2 45.3035 2.001039 -0.0015 -0.000062 45.9236 1.975439 2 5 0 2 45.9178 1.975677 -0.0058 -0.000238 62.8990 1.476844 1 7 0 2 62.8985 1.476853 -0.0005 -0.000010 67.9895 1.378092 -7 4 1 2 67.9895 1.378092 0.0000 0.000000 70.5565 1.334095 6 6 0 2 70.5607 1.334026 0.0042 0.000069 79.7666 1.201557 4 8 0 2 79.7646 1.201582 -0.0020 -0.000025 88.4972 1.104145 6 8 0 2 88.4978 1.104140 0.0006 0.000005 rmse = 0.00003906222 A =12.5828(6) B =10.4107(2) C =3.1367(5) Alpha =90 Beta =95.845(7) Gamma =90 Volume = 408.76(6)