****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060711_02 Symmetry constraint is: HEXAGONAL Wavelength #1 = 0.710710 Wavelength #2 = 0.709270 Wavelength #3 = 0.713590 Refinement after correcting for machine error MACHINE ERROR: 0.077 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.1192 4.423693 2 1 0 2 9.1123 4.427030 -0.0069 -0.003338 9.7186 4.153608 2 0 1 2 9.6910 4.165321 -0.0276 -0.011713 10.3485 3.903286 3 0 0 2 10.3459 3.904274 -0.0026 -0.000988 11.4318 3.536949 2 1 1 2 11.4006 3.546530 -0.0312 -0.009581 12.4556 3.249032 1 3 0 2 12.4575 3.248552 0.0019 0.000480 15.8568 2.558651 1 4 0 2 15.8738 2.555947 0.0170 0.002704 22.2420 1.832339 3 4 1 2 22.2547 1.831308 0.0127 0.001032 25.7782 1.585167 2 5 2 2 25.7858 1.584710 0.0076 0.000457 26.7360 1.529525 1 6 2 2 26.7330 1.529696 -0.0030 -0.000171 32.0476 1.281734 1 4 4 2 32.0493 1.281670 0.0017 0.000065 33.4352 1.230092 5 5 2 2 33.4280 1.230348 -0.0072 -0.000255 rmse = 0.00027035150 A =13.525(3) B =13.525(3) C =5.926(2) Alpha =90 Beta =90 Gamma =120 Volume = 938.7(3)