****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R090045 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.011 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.8238 3.582192 1 0 0 2 24.8225 3.582376 -0.0013 -0.000184 26.5106 3.358062 0 0 2 2 26.5160 3.357387 0.0054 0.000676 28.1995 3.160742 1 0 1 2 28.2000 3.160693 0.0005 0.000049 36.6398 2.449909 1 0 2 2 36.6429 2.449711 0.0031 0.000199 43.7201 2.068265 1 1 0 2 43.7196 2.068286 -0.0005 -0.000021 47.8657 1.898402 1 0 3 2 47.8708 1.898212 0.0051 0.000190 50.9479 1.790576 2 0 0 2 50.9292 1.791188 -0.0187 -0.000612 51.8584 1.761265 1 1 2 2 51.8681 1.760957 0.0097 0.000308 52.8405 1.730827 2 0 1 2 52.8456 1.730671 0.0051 0.000156 54.6076 1.678931 0 0 4 2 54.6160 1.678693 0.0084 0.000237 58.3516 1.579825 2 0 2 2 58.3305 1.580346 -0.0211 -0.000521 66.8307 1.398519 2 0 3 2 66.8314 1.398505 0.0007 0.000013 69.3208 1.354247 2 1 0 2 69.3346 1.354011 0.0138 0.000236 72.4490 1.303292 1 1 4 2 72.4415 1.303409 -0.0075 -0.000117 80.3264 1.194161 3 0 0 2 80.3293 1.194125 0.0029 0.000036 83.3374 1.158504 2 1 3 2 83.3357 1.158522 -0.0017 -0.000019 rmse = 0.00011850735 A =4.1366(2) B =4.1366(2) C =6.7148(7) Alpha =90 Beta =90 Gamma =120 Volume = 99.50(1)