****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050471 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.006 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.9222 5.934429 0 1 2 2 14.9237 5.933837 0.0015 0.000592 17.4639 5.075725 1 0 4 2 17.4451 5.081146 -0.0188 -0.005420 24.3308 3.656150 1 1 0 2 24.3409 3.654649 0.0101 0.001501 29.0202 3.075004 1 1 6 2 29.0355 3.073420 0.0153 0.001583 30.1262 2.964561 0 2 4 2 30.1017 2.966918 -0.0245 -0.002357 31.4961 2.838648 0 0 12 2 31.4807 2.840004 -0.0154 -0.001356 35.2955 2.541243 2 0 8 2 35.3051 2.540573 0.0096 0.000670 39.6335 2.272474 0 1 14 2 39.6408 2.272074 0.0073 0.000400 49.8646 1.827487 2 2 0 2 49.8693 1.827324 0.0047 0.000163 70.0529 1.342164 1 4 6 2 70.0503 1.342207 -0.0026 -0.000043 rmse = 0.00010288514 A =7.3093(6) B =7.3093(6) C =34.080(8) Alpha =90 Beta =90 Gamma =120 Volume = 1576.8(0)