****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050248 Symmetry constraint is: ORTHORHOMBIC 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 14.8210 5.982443 0 1 1 2 14.8208 5.982525 -0.0002 -0.000082 16.0628 5.521898 0 2 0 2 16.0654 5.521005 0.0026 0.000893 17.9108 4.955295 1 0 0 2 17.9105 4.955374 -0.0003 -0.000079 23.3171 3.815895 1 1 1 2 23.3150 3.816238 -0.0021 -0.000343 25.0237 3.559120 0 0 2 2 25.0255 3.558868 0.0018 0.000253 27.2889 3.268333 0 3 1 2 27.2798 3.269408 -0.0091 -0.001075 29.8742 2.990875 0 2 2 2 29.8702 2.991262 -0.0040 -0.000388 30.9414 2.890020 1 0 2 2 30.9347 2.890631 -0.0067 -0.000611 32.4253 2.760966 0 4 0 2 32.4309 2.760503 0.0056 0.000463 32.8302 2.727807 1 3 1 2 32.8159 2.728967 -0.0143 -0.001160 35.0298 2.561270 1 2 2 2 35.0355 2.560865 0.0057 0.000405 36.2525 2.477579 2 0 0 2 36.2509 2.477687 -0.0016 -0.000108 37.2691 2.412253 1 4 0 2 37.2802 2.411559 0.0111 0.000694 38.8152 2.319588 0 1 3 2 38.8144 2.319636 -0.0008 -0.000047 39.3538 2.289053 2 1 1 2 39.3524 2.289132 -0.0014 -0.000079 41.3873 2.181091 0 4 2 2 41.3844 2.181236 -0.0029 -0.000146 42.8642 2.109253 0 5 1 2 42.8651 2.109212 0.0009 0.000041 44.5361 2.033829 2 0 2 2 44.5455 2.033423 0.0094 0.000406 45.9444 1.974675 2 3 1 2 45.9439 1.974694 -0.0005 -0.000019 46.7907 1.940893 1 5 1 2 46.7950 1.940725 0.0043 0.000168 47.6427 1.908134 2 2 2 2 47.6431 1.908119 0.0004 0.000015 51.3232 1.779537 0 0 4 2 51.3264 1.779434 0.0032 0.000103 54.7931 1.674710 1 0 4 2 54.7923 1.674731 -0.0008 -0.000021 55.6190 1.651770 3 0 0 2 55.6182 1.651791 -0.0008 -0.000021 56.9337 1.616693 0 5 3 2 56.9410 1.616503 0.0073 0.000189 59.5276 1.552258 1 6 2 2 59.5210 1.552415 -0.0066 -0.000157 65.1257 1.431650 1 4 4 2 65.1162 1.431836 -0.0095 -0.000185 66.8811 1.398259 2 2 4 2 66.8843 1.398199 0.0032 0.000059 72.1836 1.307997 2 7 1 2 72.1846 1.307982 0.0010 0.000016 74.7172 1.269781 1 7 3 2 74.7200 1.269741 0.0028 0.000040 76.9243 1.238745 4 0 0 2 76.9171 1.238843 -0.0072 -0.000098 80.1797 1.196427 0 5 5 2 80.1734 1.196505 -0.0063 -0.000078 81.3084 1.182640 3 2 4 2 81.3191 1.182511 0.0107 0.000129 83.8002 1.153688 1 0 6 2 83.7999 1.153691 -0.0003 -0.000003 rmse = 0.00006396395 A =4.9554(2) B =11.0420(5) C =7.1177(2) Alpha =90 Beta =90 Gamma =90 Volume = 389.46(2)