****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050263 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.037 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.0715 8.011744 1 1 1 2 11.0766 8.008088 0.0051 0.003656 12.7849 6.938490 2 0 0 2 12.7910 6.935208 0.0061 0.003282 18.0952 4.908292 2 2 0 2 18.1114 4.903933 0.0162 0.004359 21.2627 4.182437 3 1 1 2 21.2645 4.182088 0.0018 0.000350 22.2169 4.004613 2 2 2 2 22.2201 4.004044 0.0032 0.000569 28.0514 3.182422 3 3 1 2 28.0544 3.182092 0.0030 0.000330 31.6074 2.831600 4 2 2 2 31.6110 2.831287 0.0036 0.000313 33.5788 2.669543 3 3 3 2 33.5811 2.669363 0.0023 0.000180 36.6539 2.452100 4 4 0 2 36.6560 2.451966 0.0021 0.000134 38.4004 2.344389 5 3 1 2 38.3980 2.344528 -0.0024 -0.000139 42.7576 2.114819 5 3 3 2 42.7491 2.115219 -0.0085 -0.000400 45.2961 2.001925 4 4 4 2 45.2938 2.002022 -0.0023 -0.000097 46.7807 1.941743 5 5 1 2 46.7679 1.942247 -0.0128 -0.000503 49.1434 1.853702 6 4 2 2 49.1488 1.853512 0.0054 0.000189 50.5322 1.805927 5 5 3 2 50.5368 1.805774 0.0046 0.000152 54.1168 1.694379 7 3 3 2 54.1112 1.694541 -0.0056 -0.000162 54.5433 1.682125 8 2 0 2 54.5464 1.682035 0.0031 0.000090 56.2578 1.634824 6 6 0 2 56.2645 1.634644 0.0067 0.000179 57.5311 1.601608 7 5 1 2 57.5307 1.601618 -0.0004 -0.000010 57.9526 1.590950 6 6 2 2 57.9488 1.591046 -0.0038 -0.000095 60.8261 1.522444 7 5 3 2 60.8247 1.522476 -0.0014 -0.000032 61.2182 1.513623 8 4 2 2 61.2288 1.513386 0.0106 0.000236 64.0329 1.453668 9 3 1 2 64.0159 1.454015 -0.0170 -0.000346 65.9608 1.415750 8 4 4 2 65.9664 1.415643 0.0056 0.000106 67.1312 1.393868 7 7 1 2 67.1224 1.394029 -0.0088 -0.000161 67.5010 1.387124 8 6 0 2 67.5056 1.387042 0.0046 0.000083 69.0177 1.360281 8 6 2 2 69.0278 1.360106 0.0101 0.000174 70.1594 1.340902 9 5 1 2 70.1593 1.340904 -0.0001 -0.000002 74.9691 1.266305 10 4 2 2 74.9771 1.266190 0.0080 0.000115 76.0689 1.250700 11 1 1 2 76.0723 1.250653 0.0034 0.000047 77.8964 1.225849 8 8 0 2 77.8863 1.225983 -0.0101 -0.000134 78.9699 1.211848 11 3 1 2 78.9687 1.211864 -0.0012 -0.000016 81.8556 1.176249 11 3 3 2 81.8366 1.176473 -0.0190 -0.000225 83.6130 1.155927 12 0 0 2 83.6182 1.155868 0.0052 0.000059 86.4447 1.125163 12 2 2 2 86.4565 1.125039 0.0118 0.000124 rmse = 0.00009669564 A =13.8704(3) B =13.8704(3) C =13.8704(3) Alpha =90 Beta =90 Gamma =90 Volume = 2668.5(0)