****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070464 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.025 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.8355 9.008264 1 0 0 2 9.8377 9.006231 0.0022 0.002033 12.8566 6.893325 0 0 2 2 12.8592 6.891939 0.0026 0.001387 16.2023 5.474433 1 0 2 2 16.2058 5.473251 0.0035 0.001182 17.0604 5.200561 1 1 0 2 17.0631 5.199750 0.0027 0.000811 19.7227 4.503260 2 0 0 2 19.7233 4.503115 0.0006 0.000145 21.4139 4.150859 1 1 2 2 21.4138 4.150880 -0.0001 -0.000021 23.6081 3.769388 2 0 2 2 23.6057 3.769760 -0.0024 -0.000372 25.8542 3.446470 0 0 4 2 25.8580 3.445969 0.0038 0.000501 26.9814 3.304857 2 1 1 2 26.9823 3.304751 0.0009 0.000106 27.7147 3.218978 1 0 4 2 27.7195 3.218427 0.0048 0.000552 29.2555 3.052710 2 1 2 2 29.2619 3.052054 0.0064 0.000656 29.7608 3.001975 3 0 0 2 29.7598 3.002077 -0.0010 -0.000102 31.1314 2.872757 1 1 4 2 31.1349 2.872444 0.0035 0.000313 32.7270 2.736141 2 0 4 2 32.7210 2.736626 -0.0060 -0.000485 34.4896 2.600135 2 2 0 2 34.4932 2.599875 0.0036 0.000260 35.9544 2.497417 3 1 0 2 35.9475 2.497879 -0.0069 -0.000462 36.5546 2.457749 3 1 1 2 36.5531 2.457847 -0.0015 -0.000099 36.9476 2.432486 2 2 2 2 36.9466 2.432547 -0.0010 -0.000061 39.8141 2.263601 3 0 4 2 39.8147 2.263567 0.0006 0.000033 41.1182 2.194726 3 1 3 2 41.1219 2.194537 0.0037 0.000188 43.0414 2.100951 1 1 6 2 43.0326 2.101359 -0.0088 -0.000408 43.5928 2.075631 2 2 4 2 43.5970 2.075440 0.0042 0.000191 44.3091 2.043705 3 2 1 2 44.3174 2.043342 0.0083 0.000363 44.8030 2.022303 3 1 4 2 44.7999 2.022434 -0.0031 -0.000131 46.1756 1.965300 4 1 0 2 46.1751 1.965321 -0.0005 -0.000020 46.6665 1.945753 4 1 1 2 46.6693 1.945643 0.0028 0.000109 48.1328 1.889815 4 1 2 2 48.1284 1.889978 -0.0044 -0.000163 49.2050 1.851094 3 1 5 2 49.2064 1.851046 0.0014 0.000048 49.9686 1.824566 3 0 6 2 49.9730 1.824417 0.0044 0.000149 50.6615 1.801212 5 0 0 2 50.6605 1.801246 -0.0010 -0.000034 54.2890 1.689057 4 2 1 2 54.2844 1.689189 -0.0046 -0.000132 57.7266 1.596336 5 0 4 2 57.7272 1.596321 0.0006 0.000016 63.3925 1.466558 6 0 2 2 63.3878 1.466656 -0.0047 -0.000098 64.2941 1.448143 4 2 5 2 64.2895 1.448237 -0.0046 -0.000093 68.1046 1.376070 6 0 4 2 68.1001 1.376150 -0.0045 -0.000079 68.6340 1.366738 6 1 1 2 68.6379 1.366670 0.0039 0.000068 73.5708 1.286708 7 0 0 2 73.5777 1.286604 0.0069 0.000103 78.6096 1.216342 4 4 4 2 78.6148 1.216274 0.0052 0.000068 79.4864 1.205108 6 2 3 2 79.4786 1.205207 -0.0078 -0.000099 88.3205 1.105914 5 2 8 2 88.3228 1.105890 0.0023 0.000023 rmse = 0.00004687139 A =10.3995(2) B =10.3995(2) C =13.7839(7) Alpha =90 Beta =90 Gamma =120 Volume = 1291.00(6)