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原子分裂的无序精修方法求助
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在1st文件中有下面的提示，不知道在ins文件中加什么命令来解决？ Principal mean square atomic displacements U 0.0580 0.0292 0.0254 Cu1 0.0434 0.0334 0.0278 S1 0.0761 0.0334 0.0322 O1 0.0583 0.0455 0.0263 O2 0.0940 0.0515 0.0328 O3 0.0802 0.0495 0.0363 O4 0.0397 0.0342 0.0274 N4 0.0510 0.0334 0.0281 N5 0.0390 0.0351 0.0317 N6 0.0473 0.0419 0.0320 C1 0.0669 0.0592 0.0354 C2 0.0898 0.0582 0.0322 C3 0.0958 0.0542 0.0298 C4 0.0718 0.0461 0.0336 C5 0.0486 0.0346 0.0297 C6 0.0496 0.0330 0.0289 C7 0.0496 0.0409 0.0277 C8 0.0707 0.0413 0.0323 C9 0.0703 0.0631 0.0284 C10 0.0682 0.0610 0.0276 C11 0.0528 0.0497 0.0303 C12 0.0399 0.0329 0.0307 C13 0.0385 0.0337 0.0293 C14 0.0586 0.0438 0.0330 C15 0.0748 0.0492 0.0303 C16 0.0713 0.0421 0.0299 C17 0.0515 0.0401 0.0307 C18 0.2147 0.0760 0.0526 C19 may be split into 0.2633 0.4056 0.5084 and 0.2928 0.3802 0.5143 0.1546 0.1309 0.0445 C20 0.1613 0.0736 0.0438 O5 C19,C20,O5都是乙醇溶剂上的原子。下面是我的ins文件： TITL A in P-1 CELL 0.71073 8.4529 10.9750 11.2959 82.225 76.716 86.754 ZERR 2.00 0.0008 0.0011 0.0011 0.001 0.001 0.001 LATT 1 SFAC C H N O S Cu UNIT 40 42 6 10 2 2 OMIT -3.00 51.00 L.S. 20 ACTA BOND $H FMAP 2 PLAN 5 CONF HTAB htab c12 o2_$2 htab c9 o1 htab c7 o4_$1 eqiv $2 1-x, 1-y, -z eqiv $1 -x, -y, -z HTAB O5 O1 SIZE 0.304 0.403 0.171 WGHT 0.062100 0.629500 FVAR 0.578990 TEMP 18 MOLE 1 Cu1 6 0.212556 0.253878 0.220593 11.000000 0.032200 0.026790 = 0.049870 -0.009010 0.001320 -0.002390 S1 5 0.234912 0.159953 -0.050708 11.000000 0.038800 0.029530 = 0.035320 -0.006190 -0.004280 -0.004230 O1 4 0.019855 0.262960 0.345133 11.000000 0.043450 0.037640 = 0.054060 -0.013800 0.008480 -0.007640 O2 4 0.234504 0.278951 -0.004608 11.000000 0.053300 0.028430 = 0.047400 -0.007820 -0.006340 -0.006310 O3 4 0.376439 0.139103 -0.147967 11.000000 0.065980 0.051580 = 0.049000 -0.011570 0.014390 -0.002980 O4 4 0.080031 0.135749 -0.075773 11.000000 0.057880 0.048010 = 0.069220 -0.005670 -0.032440 -0.006670 N4 3 0.169829 0.089342 0.190772 11.000000 0.039150 0.028410 = 0.033800 -0.005860 -0.007510 0.000680 N5 3 0.236585 0.434509 0.206633 11.000000 0.033800 0.029920 = 0.047300 -0.009100 -0.003730 -0.000370 N6 3 0.462911 0.260489 0.185085 11.000000 0.033900 0.034030 = 0.038090 -0.007000 -0.007640 0.000840 C1 1 -0.078410 0.173151 0.399776 11.000000 0.032650 0.046760 = 0.040640 -0.004270 -0.005940 -0.003390 C2 1 -0.205911 0.194780 0.500051 11.000000 0.043150 0.060530 = 0.052220 -0.010990 0.002990 -0.001630 AFIX 43 H2 2 -0.217667 0.271809 0.527163 11.000000 -1.200000 AFIX 0 C3 1 -0.313544 0.104598 0.558880 11.000000 0.037850 0.085030 = 0.049310 0.002060 0.001510 -0.005690 AFIX 43 H3 2 -0.396063 0.121459 0.625210 11.000000 -1.200000 AFIX 0 C4 1 -0.300445 -0.011281 0.520407 11.000000 0.041160 0.076730 = 0.056510 0.013790 -0.007960 -0.021570 AFIX 43 H4 2 -0.373462 -0.071763 0.560824 11.000000 -1.200000 AFIX 0 C5 1 -0.180328 -0.035451 0.423453 11.000000 0.048480 0.050510 = 0.053530 0.005310 -0.016710 -0.016750 AFIX 43 H5A 2 -0.173134 -0.112767 0.397279 11.000000 -1.200000 AFIX 0 C6 1 -0.065224 0.054001 0.360776 11.000000 0.033890 0.041160 = 0.038530 0.000850 -0.011410 -0.007120 C7 1 0.050968 0.022776 0.255750 11.000000 0.043870 0.029880 = 0.041450 -0.002960 -0.017210 -0.003670 AFIX 43 H7 2 0.040539 -0.053330 0.231165 11.000000 -1.200000 AFIX 0 C8 1 0.260530 0.047833 0.076862 11.000000 0.045540 0.032390 = 0.040340 -0.008720 -0.009270 0.007050 AFIX 23 H8A 2 0.221366 -0.031065 0.067949 11.000000 -1.200000 H8B 2 0.374896 0.037754 0.078148 11.000000 -1.200000 AFIX 0 C9 1 0.112716 0.516385 0.223888 11.000000 0.037580 0.037290 = 0.066800 -0.011230 -0.004560 0.002760 AFIX 43 H9 2 0.006983 0.488181 0.244930 11.000000 -1.200000 AFIX 0 C10 1 0.136382 0.641351 0.211541 11.000000 0.056890 0.035080 = 0.067780 -0.010160 -0.010920 0.012490 AFIX 43 H10 2 0.048178 0.696520 0.222909 11.000000 -1.200000 AFIX 0 C11 1 0.292594 0.682569 0.182166 11.000000 0.067460 0.027810 = 0.060390 -0.003210 -0.012960 -0.003880 AFIX 43 H11 2 0.311378 0.766160 0.175532 11.000000 -1.200000 AFIX 0 C12 1 0.421936 0.599126 0.162481 11.000000 0.048520 0.035080 = 0.048700 -0.002220 -0.009280 -0.010110 AFIX 43 H12 2 0.528342 0.625952 0.140842 11.000000 -1.200000 AFIX 0 C13 1 0.390356 0.474869 0.175537 11.000000 0.037090 0.032540 = 0.033400 -0.004850 -0.005720 -0.004170 C14 1 0.518446 0.376542 0.160047 11.000000 0.033800 0.035750 = 0.033060 -0.007280 -0.007690 -0.003300 C15 1 0.683501 0.399869 0.123762 11.000000 0.036750 0.050460 = 0.048770 -0.011520 -0.005810 -0.008750 AFIX 43 H15 2 0.719223 0.480296 0.107672 11.000000 -1.200000 AFIX 0 C16 1 0.794300 0.301791 0.111834 11.000000 0.030890 0.070110 = 0.056480 -0.018640 -0.010480 -0.000290 AFIX 43 H16 2 0.905125 0.315563 0.085375 11.000000 -1.200000 AFIX 0 C17 1 0.737977 0.183553 0.139726 11.000000 0.039380 0.058230 = 0.051080 -0.017500 -0.018840 0.014120 AFIX 43 H17 2 0.810498 0.116531 0.133492 11.000000 -1.200000 AFIX 0 C18 1 0.572469 0.165748 0.177069 11.000000 0.040690 0.038570 = 0.045300 -0.009530 -0.014030 0.007990 AFIX 43 H18 2 0.535268 0.085806 0.197370 11.000000 -1.200000 AFIX 0 C19 1 0.278033 0.392937 0.511349 10.500000 0.128980 0.148900 = 0.060870 -0.013580 0.005530 -0.076170 AFIX 23 H19A 2 0.310451 0.469782 0.460295 10.500000 -1.200000 H19B 2 0.332447 0.327038 0.466925 10.500000 -1.200000 AFIX 0 C20 1 0.337025 0.389622 0.617693 10.500000 0.079450 0.153570 = 0.116260 -0.020590 -0.056920 -0.012550 AFIX 137 H20A 2 0.353058 0.472021 0.631405 10.500000 -1.500000 H20B 2 0.438625 0.344169 0.608295 10.500000 -1.500000 H20C 2 0.259899 0.350399 0.686406 10.500000 -1.500000 AFIX 0 O5 4 0.116237 0.382936 0.523715 10.500000 0.079000 0.138500 = 0.070470 -0.053500 -0.007910 -0.021830 AFIX 147 H5 2 0.099819 0.348647 0.467671 10.500000 -1.500000 AFIX 0 Q1 1 0.313100 0.439600 0.615900 11.000000 0.050000 0.58 Q2 1 0.360600 0.347800 0.560500 11.000000 0.050000 0.56 Q3 1 0.234500 0.454800 0.536300 11.000000 0.050000 0.44 Q4 1 0.442000 0.461100 0.537000 11.000000 0.050000 0.41 Q5 1 0.254300 0.101900 0.021100 11.000000 0.050000 0.39 HKLF 4 END 麻烦高手能否直接在上面加上什么命令帮帮忙？谢谢。 |
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2楼2007-11-12 05:32:57
3楼2007-11-12 09:05:02
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Title: {[(2-Hydroxy-benzylidene)-amino]-methanesulfonic-2N,O,O'}- bipyridine-2N,N) Copper(II) ethanol solvate has ．．．．．The ethanol molecule lies on a general position. In the first submission, I had asked you to treat the disorder but you instead halved the occupancy so as to reduce the large temperature factors. I note that you did not supply elemental percentages to support the half occupancy ethanol.．．．．．．．．． 所以那样处理显然不行的，请帮忙吧． |
4楼2007-11-12 19:20:50