****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060184 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.073 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.9418 8.133028 1 0 0 2 10.9516 8.125742 0.0098 0.007287 16.9115 5.260779 1 0 1 2 16.9189 5.258496 0.0074 0.002283 18.9719 4.691642 1 1 0 2 18.9729 4.691399 0.0010 0.000243 21.9306 4.062810 2 0 0 2 21.9303 4.062871 -0.0003 -0.000061 22.9789 3.879193 1 1 1 2 22.9791 3.879165 0.0002 0.000029 25.8850 3.448665 0 0 2 2 25.8841 3.448778 -0.0009 -0.000113 28.1611 3.174166 1 0 2 2 28.1565 3.174672 -0.0046 -0.000506 29.1243 3.071082 1 2 0 2 29.1228 3.071242 -0.0015 -0.000160 31.9433 2.805580 1 2 1 2 31.9421 2.805681 -0.0012 -0.000101 32.2602 2.778677 1 1 2 2 32.2595 2.778732 -0.0007 -0.000055 33.1160 2.708641 3 0 0 2 33.1168 2.708581 0.0008 0.000060 34.1441 2.629223 2 0 2 2 34.1438 2.629248 -0.0003 -0.000025 35.6477 2.521468 3 0 1 2 35.6522 2.521161 0.0045 0.000307 39.3230 2.293414 1 2 2 2 39.3196 2.293604 -0.0034 -0.000190 40.0422 2.253789 3 1 0 2 40.0443 2.253675 0.0021 0.000114 40.6599 2.220903 2 2 1 2 40.6620 2.220792 0.0021 0.000110 42.2187 2.142296 3 1 1 2 42.2201 2.142227 0.0014 0.000069 43.8857 2.064573 1 1 3 2 43.8856 2.064577 -0.0001 -0.000003 44.6296 2.031816 4 0 0 2 44.6384 2.031435 0.0088 0.000381 45.3556 2.000914 2 0 3 2 45.3536 2.000999 -0.0020 -0.000085 46.8721 1.939548 2 2 2 2 46.8712 1.939582 -0.0009 -0.000034 48.2731 1.886394 3 1 2 2 48.2680 1.886582 -0.0051 -0.000188 49.5535 1.840536 1 2 3 2 49.5526 1.840569 -0.0009 -0.000033 50.7568 1.799626 2 3 1 2 50.7574 1.799606 0.0006 0.000020 51.5714 1.773058 4 1 0 2 51.5675 1.773182 -0.0039 -0.000124 52.2901 1.750332 4 0 2 2 52.2894 1.750355 -0.0007 -0.000023 53.1371 1.724373 0 0 4 2 53.1366 1.724389 -0.0005 -0.000016 56.0993 1.640020 2 3 2 2 56.1026 1.639931 0.0033 0.000088 57.2580 1.609511 1 3 3 2 57.2608 1.609438 0.0028 0.000073 58.3547 1.581810 5 0 1 2 58.3537 1.581835 -0.0010 -0.000025 60.2847 1.535640 4 2 0 2 60.2855 1.535621 0.0008 0.000019 60.7410 1.525177 3 3 1 2 60.7446 1.525095 0.0036 0.000082 63.2704 1.470086 5 0 2 2 63.2695 1.470104 -0.0009 -0.000019 64.0152 1.454746 3 0 4 2 64.0215 1.454619 0.0063 0.000128 64.3515 1.447945 2 3 3 2 64.3479 1.448017 -0.0036 -0.000072 65.3773 1.427660 1 5 1 2 65.3693 1.427816 -0.0080 -0.000155 72.6706 1.301151 2 5 0 2 72.6700 1.301160 -0.0006 -0.000009 75.5560 1.258417 1 2 5 2 75.5574 1.258396 0.0014 0.000020 78.5745 1.217415 5 2 2 2 78.5757 1.217399 0.0012 0.000016 83.7371 1.154926 3 4 3 2 83.7258 1.155054 -0.0113 -0.000128 88.9407 1.100263 5 3 2 2 88.9500 1.100172 0.0093 0.000091 rmse = 0.00004899296 A =9.3828(1) B =9.3828(1) C =6.8976(2) Alpha =90 Beta =90 Gamma =120 Volume = 525.88(2)