****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060144 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.048 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.3126 5.799627 1 1 1 2 15.3144 5.798953 0.0018 0.000674 29.5221 3.028027 3 1 1 2 29.5183 3.028405 -0.0038 -0.000378 30.8604 2.899490 2 2 2 2 30.8605 2.899477 0.0001 0.000013 35.7782 2.510880 4 0 0 2 35.7761 2.511021 -0.0021 -0.000141 39.1026 2.304462 3 3 1 2 39.1060 2.304270 0.0034 0.000191 47.0174 1.932929 5 1 1 2 47.0160 1.932984 -0.0014 -0.000056 51.4669 1.775626 4 4 0 2 51.4690 1.775560 0.0021 0.000066 72.2288 1.307641 7 3 1 2 72.2297 1.307628 0.0009 0.000013 75.7381 1.255493 8 0 0 2 75.7369 1.255510 -0.0012 -0.000017 rmse = 0.00002035432 A = 10.0440(1) B = 10.0440(1) C = 10.0440(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1013.28(3)