****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060098 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.045 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 55.9519 1.643254 1 1 9 2 55.9472 1.643381 -0.0047 -0.000127 35.6515 2.519327 0 2 4 2 35.6475 2.519600 -0.0040 -0.000273 49.7057 1.834298 2 2 0 2 49.7018 1.834434 -0.0039 -0.000136 28.6327 3.119881 0 2 1 2 28.6288 3.120301 -0.0039 -0.000420 40.7475 2.214891 1 0 7 2 40.7446 2.215040 -0.0029 -0.000150 63.3783 1.467270 0 2 10 2 63.3762 1.467314 -0.0021 -0.000044 46.7402 1.943643 1 2 5 2 46.7393 1.943678 -0.0009 -0.000035 39.0632 2.306535 1 2 2 2 39.0627 2.306562 -0.0005 -0.000027 32.4916 2.757099 0 0 6 2 32.4912 2.757132 -0.0004 -0.000033 30.1497 2.966032 2 0 2 2 30.1497 2.966027 0.0000 0.000004 29.2567 3.054640 1 1 3 2 29.2576 3.054550 0.0009 0.000089 60.6204 1.527300 2 2 6 2 60.6215 1.527275 0.0011 0.000025 24.2823 3.669120 1 1 0 2 24.2840 3.668869 0.0017 0.000251 37.8615 2.377021 2 1 1 2 37.8632 2.376916 0.0017 0.000105 45.8954 1.977470 0 3 3 2 45.8983 1.977352 0.0029 0.000119 14.9590 5.935217 1 0 1 2 14.9670 5.932055 0.0080 0.003162 52.8089 1.733491 2 0 8 2 52.8207 1.733131 0.0118 0.000360 rmse = 0.00004501332 A =7.3377(3) B =7.3377(3) C =16.5428(7) Alpha =90 Beta =90 Gamma =120 Volume = 771.37(6)