****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050399 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.039 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.5754 4.782688 1 1 1 2 18.5860 4.779979 0.0106 0.002709 30.5502 2.927428 2 2 0 2 30.5534 2.927127 0.0032 0.000300 35.9823 2.496484 3 1 1 2 35.9856 2.496263 0.0033 0.000221 37.6389 2.390211 2 2 2 2 37.6425 2.389990 0.0036 0.000221 43.7355 2.069815 4 0 0 2 43.7360 2.069792 0.0005 0.000024 54.2727 1.689929 4 2 2 2 54.2710 1.689978 -0.0017 -0.000049 57.8653 1.593190 5 1 1 2 57.8599 1.593326 -0.0054 -0.000136 63.5582 1.463421 4 4 0 2 63.5513 1.463564 -0.0069 -0.000143 75.2289 1.262600 5 3 3 2 75.2316 1.262561 0.0027 0.000039 80.3053 1.195038 4 4 4 2 80.3088 1.194995 0.0035 0.000043 rmse = 0.00004965093 A =8.2792(2) B =8.2792(2) C =8.2792(2) Alpha =90 Beta =90 Gamma =90 Volume = 567.49(3)