****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050626 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.005 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.9563 5.547940 1 1 0 2 15.9587 5.547117 0.0024 0.000824 25.2477 3.523794 1 2 0 2 25.2567 3.522560 0.0090 0.001234 25.4666 3.494005 2 1 0 2 25.4650 3.494221 -0.0016 -0.000216 37.7773 2.379074 0 3 1 2 37.7761 2.379145 -0.0012 -0.000071 38.2150 2.352830 3 0 1 2 38.2110 2.353068 -0.0040 -0.000238 39.9405 2.255084 3 1 1 2 39.9400 2.255113 -0.0005 -0.000029 45.9187 1.974471 0 4 0 2 45.9171 1.974537 -0.0016 -0.000067 46.5670 1.948484 4 0 0 2 46.5759 1.948133 0.0089 0.000352 48.0621 1.891311 4 1 0 2 48.0585 1.891445 -0.0036 -0.000134 50.9604 1.790349 4 1 1 2 50.9547 1.790538 -0.0057 -0.000188 57.7455 1.595095 4 0 2 2 57.7479 1.595035 0.0024 0.000060 63.4901 1.463913 2 5 0 2 63.4909 1.463897 0.0008 0.000016 rmse = 0.00004835212 A = 7.7925(4) B = 7.8981(4) C = 5.556(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 341.96(7)