****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070077 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.020 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.1160 7.967335 1 1 0 2 11.1258 7.960303 0.0098 0.007032 13.9893 6.334355 1 0 1 2 13.9926 6.332870 0.0033 0.001485 17.9004 4.956642 0 2 1 2 17.9032 4.955865 0.0028 0.000778 19.3121 4.597007 3 0 0 2 19.3169 4.595883 0.0048 0.001124 21.1160 4.207819 2 1 1 2 21.1194 4.207149 0.0034 0.000670 22.3340 3.980814 2 2 0 2 22.3378 3.980152 0.0038 0.000663 25.8148 3.450985 0 1 2 2 25.8130 3.451225 -0.0018 -0.000240 26.4460 3.369971 1 3 1 2 26.4469 3.369864 0.0009 0.000107 28.7718 3.102435 4 0 1 2 28.7641 3.103248 -0.0077 -0.000813 29.6858 3.008897 4 1 0 2 29.6877 3.008712 0.0019 0.000185 30.3738 2.942246 1 2 2 2 30.3742 2.942210 0.0004 0.000036 30.9240 2.891106 3 2 1 2 30.9217 2.891312 -0.0023 -0.000206 34.3856 2.607396 3 1 2 2 34.3844 2.607482 -0.0012 -0.000086 34.8763 2.571805 0 5 1 2 34.8756 2.571857 -0.0007 -0.000051 37.8491 2.376252 0 0 3 2 37.8455 2.376471 -0.0036 -0.000219 38.4689 2.339361 5 1 1 2 38.4709 2.339243 0.0020 0.000118 41.3803 2.181166 5 0 2 2 41.3814 2.181108 0.0011 0.000058 41.8021 2.160117 4 3 1 2 41.8019 2.160129 -0.0002 -0.000012 42.8258 2.110798 0 3 3 2 42.8224 2.110957 -0.0034 -0.000159 44.5321 2.033764 1 5 2 2 44.5321 2.033762 0.0000 0.000002 45.5693 1.989835 4 4 0 2 45.5635 1.990076 -0.0058 -0.000241 47.5163 1.912709 3 4 2 2 47.5155 1.912738 -0.0008 -0.000029 48.8198 1.864622 1 4 3 2 48.8121 1.864898 -0.0077 -0.000276 49.3209 1.846836 6 2 1 2 49.3235 1.846744 0.0026 0.000092 54.4193 1.685174 2 6 2 2 54.4278 1.684932 0.0085 0.000242 55.6051 1.652000 0 6 3 2 55.6067 1.651955 0.0016 0.000045 56.0700 1.639395 2 7 1 2 56.0736 1.639297 0.0036 0.000097 57.8885 1.592128 5 5 0 2 57.8912 1.592061 0.0027 0.000068 60.7844 1.522999 7 2 2 2 60.7860 1.522962 0.0016 0.000036 61.9610 1.496863 0 5 4 2 61.9598 1.496889 -0.0012 -0.000026 69.3849 1.353679 10 0 1 2 69.3846 1.353683 -0.0003 -0.000005 71.5671 1.317658 0 4 5 2 71.5709 1.317597 0.0038 0.000061 72.1368 1.308645 10 1 0 2 72.1355 1.308666 -0.0013 -0.000021 74.9342 1.266561 5 0 5 2 74.9333 1.266574 -0.0009 -0.000013 75.8059 1.254145 5 4 4 2 75.7983 1.254251 -0.0076 -0.000107 79.3381 1.206925 3 4 5 2 79.3371 1.206937 -0.0010 -0.000012 80.8366 1.188283 0 0 6 2 80.8405 1.188236 0.0039 0.000047 rmse = 0.00003910072 A =15.9206(3) B =15.9206(3) C =7.1294(1) Alpha =90 Beta =90 Gamma =120 Volume = 1564.96(5)