****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070129 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.006 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.8445 4.706641 2 1 1 2 18.8441 4.706730 -0.0004 -0.000089 31.0108 2.881929 4 0 0 2 31.0070 2.882272 -0.0038 -0.000343 34.7773 2.577892 4 2 0 2 34.7760 2.577982 -0.0013 -0.000090 36.5297 2.458126 3 3 2 2 36.5315 2.458010 0.0018 0.000116 38.2189 2.353259 4 2 2 2 38.2171 2.353365 -0.0018 -0.000106 39.8430 2.260984 4 3 1 2 39.8420 2.261040 -0.0010 -0.000056 42.9383 2.104867 5 2 1 2 42.9373 2.104914 -0.0010 -0.000047 44.4243 2.037837 4 4 0 2 44.4189 2.038074 -0.0054 -0.000237 48.6486 1.870277 6 1 1 2 48.6489 1.870265 0.0003 0.000012 55.1531 1.664077 4 4 4 2 55.1530 1.664080 -0.0001 -0.000003 57.6085 1.598844 6 4 0 2 57.6104 1.598797 0.0019 0.000048 60.0001 1.540697 6 4 2 2 60.0026 1.540639 0.0025 0.000058 64.6172 1.441298 8 0 0 2 64.6253 1.441136 0.0081 0.000162 73.3960 1.289053 8 4 0 2 73.4001 1.288991 0.0041 0.000061 75.5220 1.257954 8 4 2 2 75.5239 1.257926 0.0019 0.000028 77.6386 1.228859 6 6 4 2 77.6277 1.229005 -0.0109 -0.000146 rmse = 0.00005584590 A =11.5291(2) B =11.5291(2) C =11.5291(2) Alpha =90 Beta =90 Gamma =90 Volume = 1532.44(9)