****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060382 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.009 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 30.1416 2.963326 4 0 0 2 30.1434 2.963157 0.0018 0.000169 33.8005 2.650360 4 2 0 2 33.8009 2.650328 0.0004 0.000032 35.5028 2.527052 3 3 2 2 35.5037 2.526989 0.0009 0.000063 37.1398 2.419314 4 2 2 2 37.1383 2.419408 -0.0015 -0.000094 38.7100 2.324693 4 3 1 2 38.7135 2.324492 0.0035 0.000201 41.7153 2.163861 5 2 1 2 41.7128 2.163984 -0.0025 -0.000123 47.2440 1.922673 6 1 1 2 47.2420 1.922750 -0.0020 -0.000077 53.5317 1.710684 4 4 4 2 53.5285 1.710780 -0.0032 -0.000096 55.8975 1.643745 6 4 0 2 55.9005 1.643664 0.0030 0.000081 58.2095 1.583831 6 4 2 2 58.2078 1.583874 -0.0017 -0.000043 62.6579 1.481638 8 0 0 2 62.6607 1.481579 0.0028 0.000059 71.0876 1.325186 8 4 0 2 71.0890 1.325164 0.0014 0.000022 73.1248 1.293208 8 4 2 2 73.1235 1.293228 -0.0013 -0.000020 75.1367 1.263488 6 6 4 2 75.1363 1.263494 -0.0004 -0.000006 rmse = 0.00002453608 A = 11.8526(1) B = 11.8526(1) C = 11.8526(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1665.11(4)