****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060003 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.021 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.1981 7.909775 1 1 0 2 11.1923 7.913901 -0.0058 -0.004127 14.0669 6.300026 1 0 1 2 14.0643 6.301203 -0.0026 -0.001177 18.0067 4.927886 0 2 1 2 18.0008 4.929490 -0.0059 -0.001604 19.4327 4.568975 3 0 0 2 19.4322 4.569093 -0.0005 -0.000118 21.2370 4.184308 2 1 1 2 21.2377 4.184162 0.0007 0.000146 22.4717 3.956900 2 2 0 2 22.4714 3.956951 -0.0003 -0.000050 25.9449 3.434104 0 1 2 2 25.9418 3.434505 -0.0031 -0.000402 26.6141 3.349185 1 3 1 2 26.5993 3.351011 -0.0148 -0.001825 28.9358 3.085326 4 0 1 2 28.9315 3.085776 -0.0043 -0.000450 29.8773 2.990140 4 1 0 2 29.8667 2.991174 -0.0106 -0.001033 30.5330 2.927359 1 2 2 2 30.5351 2.927164 0.0021 0.000195 31.1033 2.874936 3 2 1 2 31.1031 2.874957 -0.0002 -0.000021 34.5738 2.593704 3 1 2 2 34.5732 2.593747 -0.0006 -0.000043 35.0883 2.556819 0 5 1 2 35.0827 2.557216 -0.0056 -0.000397 36.9255 2.433642 2 4 1 2 36.9303 2.433334 0.0048 0.000308 38.7041 2.325740 5 1 1 2 38.7018 2.325871 -0.0023 -0.000131 41.6283 2.168792 5 0 2 2 41.6191 2.169251 -0.0092 -0.000460 42.0462 2.148186 4 3 1 2 42.0552 2.147745 0.0090 0.000441 43.0494 2.100396 0 3 3 2 43.0493 2.100401 -0.0001 -0.000005 45.1954 2.005478 1 6 1 2 45.2036 2.005135 0.0082 0.000343 47.7933 1.902304 3 4 2 2 47.7970 1.902166 0.0037 0.000138 49.0761 1.855517 1 4 3 2 49.0841 1.855233 0.0080 0.000284 49.6336 1.835964 6 2 1 2 49.6294 1.836109 -0.0042 -0.000146 54.7489 1.675833 2 6 2 2 54.7605 1.675505 0.0116 0.000328 55.9427 1.642854 0 6 3 2 55.9312 1.643163 -0.0115 -0.000310 56.4276 1.629876 2 7 1 2 56.4292 1.629832 0.0016 0.000044 59.8305 1.545014 3 2 4 2 59.8316 1.544990 0.0011 0.000025 60.2667 1.534867 4 6 1 2 60.2569 1.535093 -0.0098 -0.000226 60.7896 1.522906 9 0 0 2 60.7841 1.523031 -0.0055 -0.000125 61.1558 1.514658 7 2 2 2 61.1684 1.514376 0.0126 0.000282 62.3024 1.489499 0 5 4 2 62.3130 1.489272 0.0106 0.000227 69.8436 1.345922 10 0 1 2 69.8483 1.345844 0.0047 0.000079 76.2885 1.247421 5 4 4 2 76.2762 1.247592 -0.0123 -0.000171 rmse = 0.00007997577 A =15.8278(6) B =15.8278(6) C =7.0953(5) Alpha =90 Beta =90 Gamma =120 Volume = 1539.4(0)