****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050383 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.022 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.8501 6.398584 1 1 1 2 13.8598 6.394139 0.0097 0.004445 26.6961 3.339151 3 1 1 2 26.6955 3.339230 -0.0006 -0.000079 27.9026 3.197335 2 2 2 2 27.9050 3.197069 0.0024 0.000265 32.3285 2.768702 4 0 0 2 32.3280 2.768743 -0.0005 -0.000041 35.3168 2.540831 3 3 1 2 35.3176 2.540773 0.0008 0.000058 39.8707 2.260335 4 2 2 2 39.8646 2.260669 -0.0061 -0.000334 42.3916 2.131500 5 1 1 2 42.3941 2.131380 0.0025 0.000120 46.3635 1.957635 4 4 0 2 46.3594 1.957797 -0.0041 -0.000162 48.6177 1.871965 5 3 1 2 48.6164 1.872012 -0.0013 -0.000048 49.3428 1.846127 4 4 2 2 49.3513 1.845829 0.0085 0.000298 54.9734 1.669534 6 2 2 2 54.9705 1.669615 -0.0029 -0.000081 57.6416 1.598405 4 4 4 2 57.6365 1.598535 -0.0051 -0.000130 59.5828 1.550861 5 5 1 2 59.5851 1.550806 0.0023 0.000055 64.6013 1.441928 7 3 1 2 64.6058 1.441839 0.0045 0.000090 69.4382 1.352799 7 3 3 2 69.4250 1.353023 -0.0132 -0.000225 72.3453 1.305411 6 6 0 2 72.3590 1.305198 0.0137 0.000213 83.1556 1.160945 9 3 1 2 83.1532 1.160973 -0.0024 -0.000028 rmse = 0.00007789946 A = 11.0749(3) B = 11.0749(3) C = 11.0749(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1358.4(1)