****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060406 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.057 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 36.2617 2.479050 0 2 4 2 36.2531 2.479617 -0.0086 -0.000566 55.8309 1.646852 3 1 2 2 55.8246 1.647023 -0.0063 -0.000171 40.8483 2.210265 1 2 2 2 40.8434 2.210522 -0.0049 -0.000256 47.7981 1.903468 0 3 3 2 47.7957 1.903559 -0.0024 -0.000091 47.2376 1.924766 0 0 9 2 47.2360 1.924826 -0.0016 -0.000060 84.0481 1.151265 2 1 13 2 84.0468 1.151280 -0.0013 -0.000015 52.4092 1.746145 2 2 0 2 52.4096 1.746134 0.0004 0.000011 39.3555 2.290717 1 0 7 2 39.3596 2.290486 0.0041 0.000231 25.5374 3.492841 1 1 0 2 25.5417 3.492268 0.0043 0.000573 17.9220 4.960864 0 1 2 2 17.9279 4.959233 0.0059 0.001631 73.5930 1.286854 4 1 3 2 73.5990 1.286764 0.0060 0.000090 15.5533 5.713415 1 0 1 2 15.5608 5.710677 0.0075 0.002738 30.9896 2.888493 0 0 6 2 31.0034 2.887239 0.0138 0.001253 rmse = 0.00005774136 A =6.9845(2) B =6.9845(2) C =17.3234(8) Alpha =90 Beta =90 Gamma =120 Volume = 731.88(5)