****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R061021 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.002 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 29.6638 3.009325 0 1 1 2 29.6691 3.008801 0.0053 0.000523 30.8473 2.896503 0 2 0 2 30.8467 2.896557 -0.0006 -0.000054 31.5477 2.833771 1 0 1 2 31.5442 2.834077 -0.0035 -0.000305 35.2279 2.545685 1 1 1 2 35.2268 2.545763 -0.0011 -0.000077 36.2386 2.476966 1 2 0 2 36.2428 2.476687 0.0042 0.000278 44.6930 2.026050 1 2 1 2 44.7006 2.025724 0.0076 0.000327 48.6495 1.870114 2 1 1 2 48.6385 1.870511 -0.0110 -0.000397 50.9731 1.790180 1 3 0 2 50.9709 1.790251 -0.0022 -0.000071 54.1335 1.692886 0 3 1 2 54.1255 1.693117 -0.0080 -0.000231 56.3001 1.632765 2 2 1 2 56.3081 1.632551 0.0080 0.000214 57.7216 1.595889 1 3 1 2 57.7246 1.595814 0.0030 0.000075 rmse = 0.00007519218 A =4.7761(9) B =5.7931(5) C =3.5209(9) Alpha =90 Beta =90 Gamma =90 Volume = 97.42(2)