****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070536 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.029 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.4366 6.598381 1 1 0 2 13.4391 6.597180 0.0025 0.001201 16.5491 5.361554 0 2 0 2 16.5523 5.360537 0.0032 0.001018 19.2330 4.617869 0 1 1 2 19.2376 4.616782 0.0046 0.001086 21.2389 4.185456 2 0 0 2 21.2430 4.184666 0.0041 0.000790 27.1314 3.287368 1 3 0 2 27.1378 3.286609 0.0064 0.000758 28.8010 3.100291 2 1 1 2 28.7986 3.100547 -0.0024 -0.000256 30.5187 2.929430 0 3 1 2 30.5171 2.929584 -0.0016 -0.000154 33.1777 2.700272 3 1 0 2 33.1828 2.699868 0.0051 0.000403 33.4348 2.680075 0 4 0 2 33.4323 2.680268 -0.0025 -0.000193 35.0832 2.557730 0 0 2 2 35.0838 2.557689 0.0006 0.000041 36.6901 2.449225 3 0 1 2 36.6902 2.449220 0.0001 0.000006 37.4730 2.399795 2 3 1 2 37.4709 2.399923 -0.0021 -0.000128 39.0148 2.308364 0 2 2 2 39.0143 2.308391 -0.0005 -0.000027 39.4498 2.283888 1 4 1 2 39.4478 2.284000 -0.0020 -0.000112 39.9438 2.256754 2 4 0 2 39.9392 2.257003 -0.0046 -0.000250 40.4853 2.227788 3 2 1 2 40.4868 2.227709 0.0015 0.000079 41.0375 2.199056 3 3 0 2 41.0374 2.199060 -0.0001 -0.000004 41.3654 2.182366 2 0 2 2 41.3660 2.182338 0.0006 0.000028 43.2291 2.092435 4 0 0 2 43.2313 2.092333 0.0022 0.000102 43.5648 2.077076 1 5 0 2 43.5636 2.077129 -0.0012 -0.000053 44.8975 2.018428 1 3 2 2 44.8961 2.018490 -0.0014 -0.000061 45.8771 1.977555 0 5 1 2 45.8781 1.977513 0.0010 0.000042 49.0430 1.856969 3 1 2 2 49.0481 1.856789 0.0051 0.000180 49.2235 1.850577 0 4 2 2 49.2292 1.850377 0.0057 0.000200 50.4614 1.808017 3 4 1 2 50.4609 1.808035 -0.0005 -0.000018 51.0989 1.786935 0 6 0 2 51.1016 1.786846 0.0027 0.000089 53.8288 1.702526 4 3 1 2 53.8241 1.702664 -0.0047 -0.000138 54.1771 1.692394 2 4 2 2 54.1798 1.692315 0.0027 0.000079 54.4701 1.683976 0 1 3 2 54.4706 1.683961 0.0005 0.000015 55.0581 1.667365 3 3 2 2 55.0542 1.667473 -0.0039 -0.000108 55.5486 1.653790 5 1 0 2 55.5471 1.653831 -0.0015 -0.000040 56.8304 1.619476 4 0 2 2 56.8304 1.619476 0.0000 -0.000001 57.9517 1.590764 5 0 1 2 57.9478 1.590862 -0.0039 -0.000097 59.1137 1.562221 2 1 3 2 59.1139 1.562216 0.0002 0.000005 60.1005 1.538896 0 3 3 2 60.0991 1.538927 -0.0014 -0.000032 60.7010 1.525094 5 2 1 2 60.7000 1.525117 -0.0010 -0.000023 61.1118 1.515818 5 3 0 2 61.1113 1.515829 -0.0005 -0.000011 63.9650 1.454879 3 0 3 2 63.9644 1.454892 -0.0006 -0.000013 66.5689 1.404122 3 2 3 2 66.5703 1.404097 0.0014 0.000026 67.0663 1.394907 6 0 0 2 67.0673 1.394889 0.0010 0.000019 68.5630 1.368048 5 4 1 2 68.5639 1.368033 0.0009 0.000015 69.0989 1.358736 4 6 0 2 69.0961 1.358784 -0.0028 -0.000048 70.5359 1.334524 0 5 3 2 70.5322 1.334585 -0.0037 -0.000061 72.4425 1.304010 5 3 2 2 72.4419 1.304019 -0.0006 -0.000009 74.6011 1.271519 2 5 3 2 74.6033 1.271488 0.0022 0.000032 79.9036 1.199908 4 6 2 2 79.8993 1.199961 -0.0043 -0.000053 80.8478 1.188255 5 6 1 2 80.8538 1.188181 0.0060 0.000074 82.8710 1.164292 7 0 1 2 82.8754 1.164241 0.0044 0.000051 83.7580 1.154200 0 4 4 2 83.7584 1.154196 0.0004 0.000004 85.2579 1.137681 7 2 1 2 85.2546 1.137717 -0.0033 -0.000036 87.1259 1.118020 2 9 1 2 87.1265 1.118014 0.0006 0.000006 88.9856 1.099396 2 7 3 2 88.9855 1.099397 -0.0001 -0.000001 rmse = 0.00003229667 A =8.36933(9) B =10.7211(2) C =5.11538(7) Alpha =90 Beta =90 Gamma =90 Volume = 458.994(8)