****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070093 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.162 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 72.6147 1.298402 6 13 0 2 72.6237 1.298263 0.0090 0.000139 32.4852 2.740633 4 2 0 2 32.4939 2.739923 0.0087 0.000710 54.8793 1.667037 2 7 2 2 54.8889 1.666769 0.0096 0.000268 46.3405 1.951257 5 6 0 2 46.3477 1.950972 0.0072 0.000285 10.7319 8.114928 1 2 0 2 10.7394 8.109389 0.0075 0.005539 24.7011 3.578200 3 2 0 2 24.7069 3.577379 0.0058 0.000820 62.9485 1.471917 7 3 1 2 62.9529 1.471824 0.0044 0.000093 73.6328 1.282985 3 0 3 2 73.6389 1.282894 0.0061 0.000091 78.0259 1.221521 1 19 0 2 78.0316 1.221447 0.0057 0.000074 48.4579 1.871112 5 4 1 2 48.4616 1.870976 0.0037 0.000135 25.6384 3.450292 1 3 1 2 25.6421 3.449805 0.0037 0.000486 78.3255 1.217607 4 13 2 2 78.3282 1.217571 0.0027 0.000036 47.8595 1.893021 3 9 1 2 47.8612 1.892960 0.0017 0.000061 81.8821 1.173587 5 16 1 2 81.8817 1.173591 -0.0004 -0.000004 41.6783 2.157263 4 4 1 2 41.6773 2.157311 -0.0010 -0.000048 55.8650 1.640022 4 2 2 2 55.8643 1.640041 -0.0007 -0.000019 55.5133 1.649546 1 14 0 2 55.5132 1.649549 -0.0001 -0.000003 58.3089 1.577160 7 3 0 2 58.3056 1.577241 -0.0033 -0.000081 35.1745 2.537971 4 4 0 2 35.1718 2.538162 -0.0027 -0.000191 47.4529 1.908233 2 10 1 2 47.4510 1.908304 -0.0019 -0.000070 23.8045 3.709995 3 1 0 2 23.8014 3.710463 -0.0031 -0.000468 48.8132 1.858365 1 11 1 2 48.8111 1.858440 -0.0021 -0.000075 68.6978 1.362376 4 15 0 2 68.6941 1.362440 -0.0037 -0.000064 64.0027 1.450254 7 7 0 2 63.9965 1.450378 -0.0062 -0.000125 77.4673 1.228908 1 8 3 2 77.4635 1.228959 -0.0038 -0.000051 75.3224 1.258408 7 2 2 2 75.3158 1.258501 -0.0066 -0.000093 21.7464 4.053647 2 4 0 2 21.7407 4.054694 -0.0057 -0.001047 49.1128 1.847765 3 11 0 2 49.1068 1.847975 -0.0060 -0.000210 78.9130 1.210028 2 15 2 2 78.9074 1.210099 -0.0056 -0.000071 44.0464 2.047042 0 0 2 2 44.0402 2.047315 -0.0062 -0.000273 53.3569 1.710810 2 13 0 2 53.3489 1.711046 -0.0080 -0.000236 rmse = 0.00006347820 A =11.2747(4) B =23.3449(6) C =4.0946(1) Alpha =90 Beta =90 Gamma =90 Volume = 1077.74(5)