****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060534 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.062 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.9050 6.391916 1 0 1 2 13.9081 6.390501 0.0031 0.001415 17.8231 4.989698 0 2 1 2 17.8244 4.989339 0.0013 0.000359 19.2998 4.609887 3 0 0 2 19.2991 4.610043 -0.0007 -0.000156 21.0381 4.231622 2 1 1 2 21.0401 4.231232 0.0020 0.000391 22.3111 3.992299 2 2 0 2 22.3105 3.992414 -0.0006 -0.000115 25.5919 3.486204 0 1 2 2 25.5891 3.486579 -0.0028 -0.000375 26.3541 3.386843 1 3 1 2 26.3611 3.385953 0.0070 0.000890 29.6302 3.018618 4 1 0 2 29.6366 3.017981 0.0064 0.000636 30.1541 2.967246 1 2 2 2 30.1614 2.966547 0.0073 0.000699 30.8325 2.903355 3 2 1 2 30.8274 2.903822 -0.0051 -0.000467 34.1824 2.625579 3 1 2 2 34.1751 2.626128 -0.0073 -0.000549 34.7781 2.581878 0 5 1 2 34.7720 2.582315 -0.0061 -0.000436 37.4734 2.401825 0 0 3 2 37.4711 2.401967 -0.0023 -0.000141 37.8073 2.381342 2 3 2 2 37.8103 2.381162 0.0030 0.000180 38.3573 2.348397 5 1 1 2 38.3580 2.348356 0.0007 0.000041 41.6811 2.168205 4 3 1 2 41.6795 2.168285 -0.0016 -0.000080 44.3115 2.045227 1 5 2 2 44.3155 2.045051 0.0040 0.000176 47.2909 1.922917 3 4 2 2 47.2937 1.922808 0.0028 0.000109 49.1853 1.853101 6 2 1 2 49.1777 1.853371 -0.0076 -0.000271 57.7359 1.597040 5 5 0 2 57.7388 1.596966 0.0029 0.000074 rmse = 0.00003943057 A = 15.9696(5) B = 15.9696(5) C = 7.2058(6) Alpha = 90. Beta = 90. Gamma = 120. Volume = 1591.5(1)