****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050113 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.076 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 73.1636 1.293633 8 4 0 2 73.1553 1.293759 -0.0083 -0.000126 55.0079 1.670078 4 4 4 2 55.0023 1.670236 -0.0056 -0.000158 59.8315 1.546270 6 4 2 2 59.8286 1.546338 -0.0029 -0.000068 82.5205 1.168891 8 5 3 2 82.5179 1.168922 -0.0026 -0.000030 42.8434 2.112586 5 2 1 2 42.8410 2.112700 -0.0024 -0.000114 34.7154 2.587383 4 2 0 2 34.7135 2.587518 -0.0019 -0.000135 48.5293 1.877129 6 1 1 2 48.5278 1.877183 -0.0015 -0.000054 57.4469 1.604739 6 4 0 2 57.4480 1.604711 0.0011 0.000028 30.9583 2.893053 4 0 0 2 30.9596 2.892933 0.0013 0.000120 39.7564 2.269528 4 3 1 2 39.7587 2.269404 0.0023 0.000125 38.1371 2.362277 4 2 2 2 38.1406 2.362070 0.0035 0.000207 75.2583 1.262703 8 4 2 2 75.2669 1.262580 0.0086 0.000123 64.4193 1.446644 8 0 0 2 64.4282 1.446467 0.0089 0.000178 rmse = 0.00006609784 A = 11.5717(3) B = 11.5717(3) C = 11.5717(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1549.5(1)