****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050233 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.034 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.061611.004305 1 1 0 2 8.0637 11.001486 0.0021 0.002819 14.9866 5.919889 0 0 2 2 14.9993 5.914900 0.0127 0.004989 16.1465 5.496251 2 2 0 2 16.1333 5.500743 -0.0132 -0.004492 18.8634 4.708881 2 0 2 2 18.8652 4.708436 0.0018 0.000445 22.0745 4.029566 2 2 2 2 22.0827 4.028077 0.0082 0.001489 22.8787 3.889501 4 0 0 2 22.8780 3.889613 -0.0007 -0.000112 25.6058 3.480554 4 2 0 2 25.6176 3.478975 0.0118 0.001578 27.4599 3.249320 4 0 2 2 27.4550 3.249895 -0.0049 -0.000575 29.0296 3.076888 3 1 3 2 29.0289 3.076959 -0.0007 -0.000072 29.2884 3.050254 5 1 0 2 29.2785 3.051263 -0.0099 -0.001009 30.7276 2.910431 3 2 3 2 30.7223 2.910917 -0.0053 -0.000486 31.3234 2.856357 1 1 4 2 31.3268 2.856053 0.0034 0.000304 32.5157 2.754180 4 3 2 2 32.5195 2.753863 0.0038 0.000317 33.5973 2.667857 5 3 0 2 33.5922 2.668252 -0.0051 -0.000396 35.4255 2.534121 3 1 4 2 35.4164 2.534755 -0.0091 -0.000634 36.5265 2.460152 6 2 0 2 36.5287 2.460007 0.0022 0.000145 39.1327 2.301958 3 3 4 2 39.1302 2.302099 -0.0025 -0.000141 39.6059 2.275514 6 3 1 2 39.5973 2.275987 -0.0086 -0.000472 40.2591 2.240057 2 1 5 2 40.2601 2.240001 0.0010 0.000056 41.0050 2.200981 7 1 0 2 41.0183 2.200297 0.0133 0.000684 41.3252 2.184650 7 0 1 2 41.3298 2.184415 0.0046 0.000235 41.7512 2.163321 7 1 1 2 41.7537 2.163198 0.0025 0.000123 42.3853 2.132386 3 1 5 2 42.3885 2.132231 0.0032 0.000155 42.5919 2.122511 6 4 1 2 42.5910 2.122555 -0.0009 -0.000044 43.3588 2.086701 6 2 3 2 43.3488 2.087160 -0.0100 -0.000459 44.3381 2.042822 7 3 0 2 44.3358 2.042925 -0.0023 -0.000103 44.7059 2.026853 6 4 2 2 44.7041 2.026931 -0.0018 -0.000078 45.0326 2.012894 7 3 1 2 45.0271 2.013127 -0.0055 -0.000233 45.3555 1.999300 6 3 3 2 45.3590 1.999154 0.0035 0.000146 46.2047 1.964485 6 5 1 2 46.2069 1.964399 0.0022 0.000086 47.3018 1.921416 7 1 3 2 47.3017 1.921418 -0.0001 -0.000002 48.6920 1.869719 5 1 5 2 48.6918 1.869725 -0.0002 -0.000006 51.7736 1.765368 7 1 4 2 51.7751 1.765322 0.0015 0.000046 53.3052 1.718166 9 1 0 2 53.3060 1.718144 0.0008 0.000022 55.1312 1.665465 4 3 6 2 55.1315 1.665457 0.0003 0.000008 60.6842 1.525590 10 2 0 2 60.6824 1.525632 -0.0018 -0.000042 62.8103 1.478937 0 0 8 2 62.8203 1.478725 0.0100 0.000212 67.4551 1.387897 7 7 4 2 67.4580 1.387844 0.0029 0.000052 69.8626 1.345818 9 5 4 2 69.8711 1.345675 0.0085 0.000143 70.7717 1.330734 5 1 8 2 70.7742 1.330693 0.0025 0.000041 72.5630 1.302218 4 4 8 2 72.5501 1.302418 -0.0129 -0.000201 72.9107 1.296860 11 4 2 2 72.9079 1.296903 -0.0028 -0.000043 73.8919 1.282038 9 2 6 2 73.8903 1.282062 -0.0016 -0.000023 rmse = 0.00005918615 A = 15.5584(4) B = 15.5584(4) C = 11.8298(4) Alpha = 90. Beta = 90. Gamma = 90. Volume = 2863.5(1)