****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050342 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.062 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.5115 4.339428 0 1 1 2 20.5190 4.337846 0.0075 0.001582 22.8496 3.899192 1 1 1 2 22.8575 3.897864 0.0079 0.001328 23.6232 3.772887 2 0 1 2 23.6181 3.773690 -0.0051 -0.000803 24.9204 3.578862 0 0 2 2 24.9230 3.578497 0.0026 0.000365 25.9138 3.443545 2 1 0 2 25.9120 3.443785 -0.0018 -0.000239 26.8980 3.319445 1 0 2 2 26.8996 3.319253 0.0016 0.000192 28.8042 3.103482 2 1 1 2 28.8066 3.103224 0.0024 0.000258 31.5899 2.835330 1 1 2 2 31.5891 2.835397 -0.0008 -0.000067 36.2240 2.481904 2 1 2 2 36.2319 2.481381 0.0079 0.000523 38.7821 2.323615 2 2 0 2 38.7788 2.323806 -0.0033 -0.000191 44.0612 2.056288 4 1 0 2 44.0528 2.056660 -0.0084 -0.000373 47.0712 1.931398 3 2 1 2 47.0715 1.931386 0.0003 0.000012 49.0606 1.857531 3 0 3 2 49.0566 1.857673 -0.0040 -0.000142 69.6404 1.350051 4 1 4 2 69.6493 1.349901 0.0089 0.000150 71.3585 1.321678 2 1 5 2 71.3528 1.321769 -0.0057 -0.000092 rmse = 0.00005871845 A = 8.882(1) B = 5.4537(9) C = 7.1569(4) Alpha = 90. Beta = 90. Gamma = 90. Volume = 346.70(5)