****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050559 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.031 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 29.3916 3.039457 1 1 2 2 29.3967 3.038940 0.0051 0.000517 33.8965 2.644734 2 0 0 2 33.8923 2.645055 -0.0042 -0.000321 48.6726 1.870309 2 2 0 2 48.6718 1.870336 -0.0008 -0.000027 49.0620 1.856362 2 0 4 2 49.0629 1.856329 0.0009 0.000033 57.8708 1.592845 3 1 2 2 57.8712 1.592836 0.0004 0.000009 58.5648 1.575603 1 1 6 2 58.5641 1.575619 -0.0007 -0.000017 71.2739 1.322532 4 0 0 2 71.2742 1.322527 0.0003 0.000005 79.4993 1.205018 3 1 6 2 79.4993 1.205019 0.0000 -0.000001 rmse = 0.00002179312 A = 5.29010(8) B = 5.29010(8) C = 10.4235(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 291.704(8)