****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050121 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.020 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.0949 7.982456 1 0 0 2 11.1002 7.978640 0.0053 0.003815 22.3035 3.986191 1 0 2 2 22.3132 3.984477 0.0097 0.001714 27.4019 3.254455 1 1 2 2 27.4004 3.254629 -0.0015 -0.000173 29.6300 3.014438 2 0 2 2 29.6389 3.013549 0.0089 0.000889 31.2104 2.865208 2 1 1 2 31.2064 2.865563 -0.0040 -0.000355 35.5960 2.521409 2 1 2 2 35.5897 2.521841 -0.0063 -0.000432 39.1647 2.299365 0 0 4 2 39.1621 2.299509 -0.0026 -0.000144 40.7602 2.212922 3 1 0 2 40.7611 2.212877 0.0009 0.000045 41.9790 2.151417 3 1 1 2 41.9775 2.151489 -0.0015 -0.000072 49.7928 1.830425 3 2 0 2 49.7928 1.830426 0.0000 -0.000001 50.8630 1.794379 3 1 3 2 50.8642 1.794340 0.0012 0.000039 53.5436 1.710661 4 1 1 2 53.5421 1.710704 -0.0015 -0.000044 56.5243 1.627286 2 2 4 2 56.5232 1.627314 -0.0011 -0.000028 61.1814 1.514061 4 1 3 2 61.1841 1.514001 0.0027 0.000060 rmse = 0.00003411491 A = 9.2129(3) B = 9.2129(3) C = 9.1980(6) Alpha = 90. Beta = 90. Gamma = 120. Volume = 676.11(4)