****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050404 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.015 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.1692 4.402329 0 2 0 2 20.1808 4.399822 0.0116 0.002507 21.6115 4.111469 1 1 0 2 21.6090 4.111936 -0.0025 -0.000467 22.8150 3.897091 0 2 1 2 22.8182 3.896557 0.0032 0.000534 24.1019 3.691712 1 1 1 2 24.0977 3.692352 -0.0042 -0.000640 27.9061 3.196217 1 2 0 2 27.9059 3.196237 -0.0002 -0.000020 29.4069 3.036336 0 2 2 2 29.4084 3.036182 0.0015 0.000154 29.9031 2.987047 1 2 1 2 29.9051 2.986848 0.0020 0.000199 30.4282 2.936659 1 1 2 2 30.4294 2.936542 0.0012 0.000117 36.1806 2.481662 1 3 0 2 36.1903 2.481018 0.0097 0.000644 37.5159 2.396307 1 0 3 2 37.5082 2.396780 -0.0077 -0.000473 37.7925 2.379395 1 3 1 2 37.7961 2.379179 0.0036 0.000216 38.1106 2.360255 0 2 3 2 38.1104 2.360266 -0.0002 -0.000011 38.9313 2.312348 1 1 3 2 38.9280 2.312535 -0.0033 -0.000187 40.0858 2.248347 2 1 0 2 40.0869 2.248290 0.0011 0.000057 41.0053 2.200010 0 4 0 2 41.0072 2.199911 0.0019 0.000098 41.5627 2.171773 2 1 1 2 41.5647 2.171673 0.0020 0.000100 42.4621 2.127814 0 4 1 2 42.4586 2.127979 -0.0035 -0.000166 42.9488 2.104813 1 2 3 2 42.9501 2.104751 0.0013 0.000062 44.0219 2.055944 2 2 0 2 44.0214 2.055968 -0.0005 -0.000024 46.5935 1.948247 0 4 2 2 46.5927 1.948278 -0.0008 -0.000031 46.9328 1.934945 1 4 1 2 46.9300 1.935054 -0.0028 -0.000109 48.7100 1.868399 1 1 4 2 48.7075 1.868490 -0.0025 -0.000091 49.0613 1.855835 1 3 3 2 49.0574 1.855974 -0.0039 -0.000139 50.0275 1.822222 2 3 0 2 50.0262 1.822266 -0.0013 -0.000044 50.7833 1.796853 1 4 2 2 50.7794 1.796983 -0.0039 -0.000130 51.2830 1.780507 2 3 1 2 51.2755 1.780750 -0.0075 -0.000243 54.9025 1.671342 2 3 2 2 54.9007 1.671392 -0.0018 -0.000051 55.4325 1.656606 2 2 3 2 55.4355 1.656522 0.0030 0.000083 56.7710 1.620673 1 4 3 2 56.7696 1.620709 -0.0014 -0.000036 57.6452 1.598150 2 4 0 2 57.6465 1.598118 0.0013 0.000032 58.4222 1.578727 1 0 5 2 58.4335 1.578449 0.0113 0.000277 60.3017 1.533925 2 1 4 2 60.3107 1.533718 0.0090 0.000207 60.6129 1.526790 2 3 3 2 60.6137 1.526773 0.0008 0.000018 62.4807 1.485550 1 2 5 2 62.4722 1.485733 -0.0085 -0.000183 63.5932 1.462210 3 2 0 2 63.5937 1.462200 0.0005 0.000010 65.7888 1.418616 1 5 3 2 65.7912 1.418569 0.0024 0.000047 69.9079 1.344743 2 1 5 2 69.9058 1.344778 -0.0021 -0.000035 70.9818 1.327006 1 6 2 2 70.9881 1.326904 0.0063 0.000102 72.7618 1.298861 0 6 3 2 72.7624 1.298852 0.0006 0.000008 73.9348 1.281123 1 2 6 2 73.9347 1.281124 -0.0001 -0.000001 74.6205 1.271038 2 4 4 2 74.6094 1.271199 -0.0111 -0.000161 77.2310 1.234450 3 1 4 2 77.2337 1.234413 0.0027 0.000037 84.0546 1.150728 1 1 7 2 84.0560 1.150712 0.0014 0.000016 rmse = 0.00005443278 A = 4.6509(2) B = 8.7996(3) C = 8.3902(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 343.38(1)