****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070576 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.052 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 66.3543 1.408575 -14 0 6 2 66.3797 1.408098 0.0254 0.000477 23.1765 3.843057 3 1 1 2 23.1852 3.841627 0.0087 0.001430 55.1061 1.666665 6 0 4 2 55.1142 1.666438 0.0081 0.000227 63.1239 1.472714 -1 5 1 2 63.1318 1.472547 0.0079 0.000166 45.0072 2.014733 -5 3 3 2 45.0138 2.014454 0.0066 0.000280 42.9413 2.106872 -9 1 1 2 42.9467 2.106617 0.0054 0.000255 46.6950 1.945685 1 1 5 2 46.7004 1.945472 0.0054 0.000213 40.9055 2.207036 7 1 1 2 40.9109 2.206757 0.0054 0.000279 70.6061 1.333745 0 0 8 2 70.6108 1.333668 0.0047 0.000077 16.6513 5.336125 0 0 2 2 16.6559 5.334672 0.0046 0.001453 33.6178 2.667659 0 0 4 2 33.6220 2.667336 0.0042 0.000323 41.1348 2.195246 -6 2 4 2 41.1387 2.195045 0.0039 0.000201 88.7822 1.101614 7 1 7 2 88.7852 1.101584 0.0030 0.000030 44.2294 2.048383 -10 0 2 2 44.2318 2.048277 0.0024 0.000106 39.7946 2.266130 -5 1 5 2 39.7965 2.266027 0.0019 0.000103 57.1069 1.612879 2 0 6 2 57.1086 1.612835 0.0017 0.000043 29.2295 3.058111 6 0 0 2 29.2310 3.057959 0.0015 0.000153 69.7423 1.348149 1 5 3 2 69.7430 1.348136 0.0007 0.000012 41.5106 2.176212 -9 1 3 2 41.5111 2.176186 0.0005 0.000025 62.8199 1.479113 2 2 6 2 62.8202 1.479106 0.0003 0.000007 31.6156 2.832160 5 1 1 2 31.6157 2.832149 0.0001 0.000011 35.7606 2.512337 -6 2 2 2 35.7606 2.512339 0.0000 -0.000002 38.7401 2.325434 -3 3 1 2 38.7400 2.325441 -0.0001 -0.000007 30.7106 2.913667 -4 2 2 2 30.7101 2.913717 -0.0005 -0.000050 46.2671 1.962699 1 3 3 2 46.2665 1.962722 -0.0006 -0.000024 57.8518 1.593852 -9 1 7 2 57.8511 1.593869 -0.0007 -0.000016 22.8428 3.898566 2 0 2 2 22.8417 3.898752 -0.0011 -0.000186 24.8589 3.586104 -5 1 1 2 24.8578 3.586262 -0.0011 -0.000159 51.3922 1.778157 0 0 6 2 51.3901 1.778224 -0.0021 -0.000067 63.8473 1.457747 1 5 1 2 63.8451 1.457791 -0.0022 -0.000044 9.6871 9.171644 2 0 0 2 9.6847 9.173876 -0.0024 -0.002232 49.9923 1.824671 8 0 2 2 49.9897 1.824760 -0.0026 -0.000089 39.5981 2.276936 4 2 2 2 39.5954 2.277087 -0.0027 -0.000151 14.9331 5.948145 -2 0 2 2 14.9302 5.949307 -0.0029 -0.001163 14.1108 6.294143 -1 1 1 2 14.1067 6.295964 -0.0041 -0.001821 55.4635 1.656758 -7 1 7 2 55.4591 1.656879 -0.0044 -0.000121 42.1416 2.145034 -1 1 5 2 42.1371 2.145253 -0.0045 -0.000219 59.6569 1.549821 -13 1 3 2 59.6516 1.549946 -0.0053 -0.000124 68.4413 1.370588 -4 2 8 2 68.4359 1.370683 -0.0054 -0.000095 65.9641 1.415965 10 2 2 2 65.9584 1.416074 -0.0057 -0.000109 34.0798 2.632489 -7 1 3 2 34.0740 2.632924 -0.0058 -0.000435 85.1073 1.139558 -11 3 9 2 85.1010 1.139626 -0.0063 -0.000069 16.5365 5.373027 1 1 1 2 16.5299 5.375151 -0.0066 -0.002124 68.9308 1.362037 -9 3 7 2 68.9242 1.362152 -0.0066 -0.000115 72.0539 1.310447 14 0 0 2 72.0471 1.310554 -0.0068 -0.000107 33.3690 2.687009 2 2 2 2 33.3618 2.687576 -0.0072 -0.000567 32.9260 2.722199 -6 0 4 2 32.9187 2.722783 -0.0073 -0.000584 28.3872 3.147073 -2 2 2 2 28.3788 3.147982 -0.0084 -0.000909 17.6968 5.022235 -3 1 1 2 17.6882 5.024678 -0.0086 -0.002443 54.3074 1.689298 -12 0 2 2 54.2966 1.689609 -0.0108 -0.000311 rmse = 0.00007307648 A =20.6546(7) B =7.4198(3) C =12.0108(4) Alpha =90 Beta =117.338(3) Gamma =90 Volume = 1635.10(8)