****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060796 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.023 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.4938 4.799466 1 1 1 2 18.4977 4.798461 0.0039 0.001005 30.4184 2.938295 2 2 0 2 30.4168 2.938445 -0.0016 -0.000151 35.8297 2.505678 3 1 1 2 35.8262 2.505915 -0.0035 -0.000236 37.4868 2.398567 2 2 2 2 37.4760 2.399231 -0.0108 -0.000664 43.5383 2.078003 4 0 0 2 43.5429 2.077795 0.0046 0.000208 54.0043 1.697227 4 2 2 2 54.0289 1.696512 0.0246 0.000714 57.6161 1.599080 3 3 3 2 57.6001 1.599487 -0.0160 -0.000407 63.2641 1.469180 4 4 0 2 63.2621 1.469223 -0.0020 -0.000042 rmse = 0.00014074522 A =8.3112(7) B =8.3112(7) C =8.3112(7) Alpha =90 Beta =90 Gamma =90 Volume = 574.1(0)