****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060899 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.019 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 19.9477 4.451561 1 0 1 2 19.9477 4.451553 0.0000 0.000008 25.9598 3.431885 1 1 0 2 25.9605 3.431795 0.0007 0.000090 29.2105 3.056691 2 -1 1 2 29.2164 3.056091 0.0059 0.000600 30.0637 2.971803 2 0 0 2 30.0614 2.972021 -0.0023 -0.000219 30.5676 2.923921 0 1 2 2 30.5643 2.924226 -0.0033 -0.000305 32.9508 2.717564 0 2 1 2 32.9466 2.717901 -0.0042 -0.000337 37.4470 2.400787 2 -1 2 2 37.4530 2.400419 0.0060 0.000369 42.4149 2.130249 1 2 1 2 42.4068 2.130638 -0.0081 -0.000388 47.8350 1.900662 3 0 1 2 47.8418 1.900408 0.0068 0.000254 55.7361 1.648397 1 3 0 2 55.7293 1.648581 -0.0068 -0.000184 60.5544 1.528210 4 -2 2 2 60.5616 1.528045 0.0072 0.000164 69.8914 1.345082 1 2 4 2 69.8892 1.345119 -0.0022 -0.000037 rmse = 0.00005888644 A =6.8636(3) B =6.8636(3) C =6.7176(6) Alpha =90 Beta =90 Gamma =120 Volume = 274.06(3)