****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060512 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.066 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.0765 4.921148 1 0 1 2 18.0674 4.923614 -0.0091 -0.002466 28.9642 3.087057 1 1 2 2 28.9580 3.087701 -0.0062 -0.000644 32.4260 2.764276 1 0 3 2 32.4173 2.765003 -0.0087 -0.000727 36.1292 2.488461 2 1 1 2 36.1282 2.488524 -0.0010 -0.000064 38.1011 2.363859 0 0 4 2 38.1164 2.362944 0.0153 0.000915 44.4486 2.039400 2 2 0 2 44.4508 2.039302 0.0022 0.000097 50.8519 1.796265 1 0 5 2 50.8495 1.796345 -0.0024 -0.000080 58.5223 1.577513 3 2 1 2 58.5299 1.577327 0.0076 0.000186 59.9290 1.543761 2 2 4 2 59.9252 1.543850 -0.0038 -0.000090 64.6454 1.441933 4 0 0 2 64.6418 1.442005 -0.0036 -0.000071 rmse = 0.00007293100 A = 5.7680(3) B = 5.7680(3) C = 9.4517(9) Alpha = 90. Beta = 90. Gamma = 90. Volume = 314.46(4)