****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040136 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.035 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 28.5839 3.123991 1 1 1 2 28.5805 3.124355 -0.0034 -0.000364 33.1036 2.706616 2 0 0 2 33.1142 2.705770 0.0106 0.000845 47.5200 1.913126 2 2 0 2 47.5163 1.913269 -0.0037 -0.000142 56.3739 1.631664 3 1 1 2 56.3748 1.631641 0.0009 0.000023 59.1152 1.562325 2 2 2 2 59.1214 1.562177 0.0062 0.000148 69.4485 1.352845 4 0 0 2 69.4461 1.352885 -0.0024 -0.000040 76.7334 1.241478 3 3 1 2 76.7323 1.241493 -0.0011 -0.000015 79.1198 1.209895 4 2 0 2 79.1071 1.210057 -0.0127 -0.000162 88.4500 1.104724 4 2 2 2 88.4599 1.104626 0.0099 0.000098 rmse = 0.00009468373 A = 5.4115(2) B = 5.4115(2) C = 5.4115(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 158.47(1)