****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060560 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.059 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.2228 7.919087 1 1 0 2 11.2270 7.916108 0.0042 0.002979 14.0905 6.306408 1 0 1 2 14.0949 6.304450 0.0044 0.001958 18.0275 4.932533 0 2 1 2 18.0310 4.931578 0.0035 0.000955 19.4635 4.570627 3 0 0 2 19.4646 4.570367 0.0011 0.000260 21.2639 4.186451 2 1 1 2 21.2674 4.185765 0.0035 0.000686 22.5020 3.958221 2 2 0 2 22.5030 3.958054 0.0010 0.000167 25.9600 3.437073 0 1 2 2 25.9649 3.436428 0.0049 0.000645 26.6289 3.352043 1 3 1 2 26.6279 3.352169 -0.0010 -0.000126 28.9634 3.086400 4 0 1 2 28.9595 3.086811 -0.0039 -0.000411 29.8934 2.992274 4 1 0 2 29.8961 2.992008 0.0027 0.000266 30.5574 2.928623 1 2 2 2 30.5579 2.928578 0.0005 0.000045 34.5989 2.594635 3 1 2 2 34.5955 2.594886 -0.0034 -0.000251 35.1070 2.558175 0 5 1 2 35.1091 2.558029 0.0021 0.000146 38.0552 2.366184 0 0 3 2 38.0502 2.366484 -0.0050 -0.000300 38.2571 2.354141 2 3 2 2 38.2557 2.354222 -0.0014 -0.000082 38.7239 2.326787 5 1 1 2 38.7272 2.326594 0.0033 0.000192 41.6394 2.170127 5 0 2 2 41.6399 2.170099 0.0005 0.000027 42.0827 2.148254 4 3 1 2 42.0796 2.148403 -0.0031 -0.000149 43.0647 2.101447 0 3 3 2 43.0639 2.101483 -0.0008 -0.000036 47.8122 1.903016 3 4 2 2 47.8163 1.902861 0.0041 0.000155 49.0962 1.856148 1 4 3 2 49.0978 1.856092 0.0016 0.000056 49.6571 1.836462 6 2 1 2 49.6515 1.836658 -0.0056 -0.000196 54.7802 1.676019 2 6 2 2 54.7779 1.676084 -0.0023 -0.000065 55.9468 1.643767 0 6 3 2 55.9434 1.643859 -0.0034 -0.000092 56.4419 1.630502 2 7 1 2 56.4490 1.630313 0.0071 0.000189 58.2833 1.583243 5 5 0 2 58.2842 1.583222 0.0009 0.000021 60.8074 1.523361 9 0 0 2 60.8032 1.523456 -0.0042 -0.000095 61.1823 1.514913 7 2 2 2 61.1837 1.514881 0.0014 0.000032 62.3168 1.490005 0 5 4 2 62.3169 1.490002 0.0001 0.000003 66.3521 1.408751 6 5 1 2 66.3531 1.408733 0.0010 0.000018 69.8621 1.346249 10 0 1 2 69.8630 1.346233 0.0009 0.000015 72.6424 1.301377 10 1 0 2 72.6409 1.301400 -0.0015 -0.000023 75.3673 1.260908 5 0 5 2 75.3685 1.260890 0.0012 0.000018 rmse = 0.00003077854 A = 15.8322(2) B = 15.8322(2) C = 7.0994(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 1541.12(4)