****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R100208 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.006 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 67.6419 1.383799 4 2 1 2 67.6346 1.383932 -0.0073 -0.000132 40.8947 2.204616 2 1 3 2 40.8884 2.204943 -0.0063 -0.000327 56.3590 1.630981 3 1 4 2 56.3531 1.631138 -0.0059 -0.000157 46.7975 1.939399 2 1 4 2 46.7922 1.939605 -0.0053 -0.000206 64.0734 1.451974 3 0 6 2 64.0693 1.452057 -0.0041 -0.000083 54.8451 1.672361 2 2 4 2 54.8418 1.672453 -0.0033 -0.000092 42.3646 2.131472 2 2 0 2 42.3620 2.131596 -0.0026 -0.000124 45.7249 1.982361 2 2 2 2 45.7223 1.982466 -0.0026 -0.000105 83.6548 1.154970 5 2 2 2 83.6536 1.154983 -0.0012 -0.000013 85.0323 1.139746 2 2 8 2 85.0314 1.139755 -0.0009 -0.000009 64.9448 1.434585 3 2 4 2 64.9444 1.434592 -0.0004 -0.000007 52.3315 1.746607 4 0 2 2 52.3318 1.746599 0.0003 0.000008 57.8009 1.593682 4 1 1 2 57.8016 1.593663 0.0007 0.000019 86.9312 1.119666 6 0 4 2 86.9321 1.119657 0.0009 0.000009 55.3979 1.656977 1 1 6 2 55.3989 1.656949 0.0010 0.000028 44.5628 2.031314 3 0 3 2 44.5643 2.031249 0.0015 0.000065 77.4891 1.230698 6 0 0 2 77.4906 1.230678 0.0015 0.000021 26.6202 3.345102 1 1 2 2 26.6218 3.344907 0.0016 0.000195 43.6547 2.071435 1 0 5 2 43.6564 2.071356 0.0017 0.000078 34.7860 2.576421 2 0 3 2 34.7879 2.576284 0.0019 0.000137 40.2313 2.239420 3 0 2 2 40.2333 2.239314 0.0020 0.000107 48.8346 1.863164 2 0 5 2 48.8367 1.863088 0.0021 0.000077 68.1774 1.374230 3 3 2 2 68.1796 1.374192 0.0022 0.000038 37.4374 2.399848 3 0 1 2 37.4396 2.399711 0.0022 0.000136 54.0835 1.694097 3 2 0 2 54.0861 1.694021 0.0026 0.000076 25.4684 3.493677 2 0 1 2 25.4720 3.493198 0.0036 0.000479 53.6319 1.707289 2 1 5 2 53.6355 1.707184 0.0036 0.000105 59.8453 1.544036 4 1 2 2 59.8493 1.543943 0.0040 0.000094 36.1968 2.479189 2 1 2 2 36.2017 2.478866 0.0049 0.000324 79.8507 1.200135 4 1 6 2 79.8558 1.200071 0.0051 0.000064 24.0726 3.692947 2 0 0 2 24.0787 3.692033 0.0061 0.000914 rmse = 0.00004023564 A =8.5264(1) B =8.5264(1) C =10.7900(3) Alpha =90 Beta =90 Gamma =120 Volume = 679.33(2)