****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040004 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.066 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 23.4018 3.808789 1 1 1 2 23.4046 3.808333 0.0028 0.000456 24.6496 3.618217 1 2 0 2 24.6489 3.618318 -0.0007 -0.000101 25.6701 3.476272 2 0 0 2 25.6634 3.477165 -0.0067 -0.000894 26.7932 3.332689 0 2 1 2 26.7956 3.332402 0.0024 0.000288 27.7760 3.216679 2 1 0 2 27.7743 3.216875 -0.0017 -0.000196 29.7698 3.005147 1 2 1 2 29.7693 3.005193 -0.0005 -0.000046 32.4379 2.763293 2 1 1 2 32.4402 2.763100 0.0023 0.000193 33.2514 2.697389 0 0 2 2 33.2446 2.697929 -0.0068 -0.000540 34.3024 2.616950 1 3 0 2 34.3015 2.617018 -0.0009 -0.000068 37.4066 2.406218 2 2 1 2 37.4115 2.405914 0.0049 0.000304 39.6330 2.275800 0 2 2 2 39.6342 2.275733 0.0012 0.000067 41.7872 2.163136 1 2 2 2 41.7925 2.162871 0.0053 0.000265 46.0538 1.971883 0 4 1 2 46.0521 1.971951 -0.0017 -0.000068 50.9844 1.791904 3 3 0 2 50.9836 1.791930 -0.0008 -0.000027 55.5202 1.655593 0 2 3 2 55.5192 1.655620 -0.0010 -0.000027 rmse = 0.00003058113 A = 6.9543(4) B = 8.4739(4) C = 5.3958(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 317.98(2)