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marise木虫 (小有名气)
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[交流]
求助：晶体可能中心对称的空间群，而不是手性的空间群限制性精修数目太多
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如题：晶体可能中心对称的空间群，而不是手性的空间群限制性精修数目太多，傅立叶对数目没有修出来，在文章审稿时遇到的困难，经修好数据就可以出版，下面是我的INS文件： TITL A in P1 CELL 0.71073 7.3901 10.0440 11.7402 92.569 91.412 91.882 ZERR 1.00 0.0012 0.0016 0.0019 0.002 0.002 0.002 LATT -1 SFAC C H N O S Ni UNIT 30 34 6 14 2 2 OMIT -3 51 L.S. 20 ACTA BOND $H FMAP 2 PLAN 5 SIZE 0.441 0.252 0.113 HTAB CONF EQIV $1 x-1, y, z-1 EQIV $2 x-1, y-1, z-1 EQIV $3 x, y, z-1 EQIV $4 x, y-1, z-1 EQIV $5 x, y+1, z+1 EQIV $6 x, y, z+1 EQIV $7 x+1, y+1, z+1 EQIV $8 x+1, y, z+1 HTAB O6 O8_$1 HTAB O6 O10_$2 HTAB O6 S2_$2 HTAB O7 O9_$3 HTAB O7 O11_$4 HTAB O13 O4_$5 HTAB O13 S1_$5 HTAB O13 O2_$6 HTAB O14 O3_$7 HTAB O14 O5_$7 HTAB O14 S1_$7 HTAB O14 O1_$8 HTAB O14 O2_$8 HTAB N1 O11_$4 HTAB N1 O10_$2 HTAB N4 O5_$7 HTAB N4 S1_$7 HTAB N4 O4_$5 DELU 0.01 SIMU 0.01 ISOR 0.01 O3 O4 O5 O10 O11 O12 WGHT 0.047000 0.249300 FVAR 0.471050 TEMP 18 MOLE 1 Ni1 6 0.363979 0.018466 0.103751 11.000000 0.029540 = 0.018190 0.018390 -0.000410 0.000700 0.003260 Ni2 6 0.946876 0.275566 0.801916 11.000000 0.031160 = 0.017330 0.023250 0.000620 0.002210 0.001930 S1 5 0.431364 -0.405581 -0.192276 11.000000 0.039340 = 0.016730 0.048040 -0.008390 -0.001410 0.001240 S2 5 0.889823 0.692791 1.116539 11.000000 0.033840 = 0.022390 0.043730 -0.007160 -0.002420 0.003870 O1 4 0.371780 0.081665 -0.057827 11.000000 0.040310 = 0.022980 0.025600 0.001670 0.005720 0.008770 O2 4 0.506547 0.032461 -0.220772 11.000000 0.049480 = 0.033750 0.027220 0.006040 0.008700 0.004710 O3 4 0.328333 -0.468930 -0.287969 11.000000 0.086250 = 0.058020 0.076160 -0.040310 -0.019780 -0.001460 O4 4 0.624598 -0.409273 -0.203392 11.000000 0.044570 = 0.044130 0.065890 0.004830 0.012780 0.015480 O5 4 0.371805 -0.456418 -0.082760 11.000000 0.064100 = 0.035780 0.062360 0.014080 0.019290 -0.000940 O6 4 0.081357 0.010654 0.092918 11.000000 0.030930 = 0.015850 0.040000 0.004610 0.002420 -0.000970 AFIX 3 H1W 2 0.046462 0.069000 0.051776 11.000000 -1.500000 H2W 2 0.038033 -0.064543 0.070654 11.000000 -1.500000 AFIX 0 O7 4 0.647098 0.021894 0.107641 11.000000 0.031470 = 0.026110 0.059910 0.005660 -0.003550 0.008600 AFIX 3 H3W 2 0.685836 0.098192 0.122999 11.000000 -1.500000 H4W 2 0.693686 -0.033014 0.148977 11.000000 -1.500000 AFIX 0 O8 4 0.936697 0.207798 0.962241 11.000000 0.048930 = 0.014530 0.025940 0.000620 0.005900 0.003910 O9 4 0.821530 0.267061 1.129575 11.000000 0.068820 = 0.021180 0.025920 0.001050 0.010000 -0.004520 O10 4 0.960413 0.756365 1.017904 11.000000 0.058370 = 0.027390 0.065410 -0.001190 0.017810 -0.014040 O11 4 0.736507 0.764631 1.163393 11.000000 0.054930 = 0.029500 0.051320 -0.001140 0.013770 0.015520 O12 4 1.028029 0.670591 1.199791 11.000000 0.075220 = 0.052080 0.083190 -0.023230 -0.045660 0.016580 O13 4 0.662100 0.281837 0.803087 11.000000 0.030730 = 0.027270 0.065170 0.006320 -0.001340 -0.007150 AFIX 3 H5W 2 0.630543 0.355366 0.784200 11.000000 -1.500000 H6W 2 0.581817 0.222782 0.792698 11.000000 -1.500000 AFIX 0 O14 4 1.225524 0.267893 0.802581 11.000000 0.031160 = 0.025900 0.044290 0.008840 0.004370 0.005680 AFIX 3 H7W 2 1.270018 0.343714 0.810485 11.000000 -1.500000 H8W 2 1.279542 0.214590 0.841651 11.000000 -1.500000 AFIX 0 N1 3 0.382539 -0.167590 0.018698 11.000000 0.037430 = 0.022210 0.030180 0.001650 0.006590 0.003850 AFIX 23 H1A 2 0.454172 -0.220082 0.058961 11.000000 -1.200000 H1B 2 0.272092 -0.207796 0.010173 11.000000 -1.200000 AFIX 0 N2 3 0.369228 0.208603 0.179594 11.000000 0.028010 = 0.021280 0.028850 -0.003270 0.001500 0.000280 N3 3 0.360962 -0.029053 0.273902 11.000000 0.034410 = 0.022580 0.027970 0.002880 -0.001130 0.000660 MOLE 2 N4 3 0.951433 0.460493 0.890634 11.000000 0.033960 = 0.015050 0.029780 0.003830 0.004320 0.001120 AFIX 23 H4A 2 1.056178 0.505104 0.878179 11.000000 -1.200000 H4B 2 0.859827 0.508967 0.865092 11.000000 -1.200000 AFIX 0 N5 3 0.942269 0.326248 0.629217 11.000000 0.044090 = 0.027980 0.023790 -0.001050 -0.002620 0.004570 N6 3 0.925123 0.084363 0.724291 11.000000 0.033870 = 0.025280 0.024250 0.001010 0.001570 0.001200 C1 1 0.447927 0.001724 -0.128379 11.000000 0.032270 = 0.022300 0.024620 -0.003120 -0.000210 0.002470 C2 1 0.460792 -0.145372 -0.095236 11.000000 0.027250 = 0.019020 0.022070 -0.003630 0.003620 0.002230 AFIX 13 H2 2 0.589579 -0.165307 -0.090023 11.000000 -1.200000 AFIX 0 C3 1 0.374273 -0.235963 -0.192253 11.000000 0.044190 = 0.022340 0.032170 -0.003690 -0.005310 0.006760 AFIX 23 H3A 2 0.409288 -0.200726 -0.264380 11.000000 -1.200000 H3B 2 0.243689 -0.231220 -0.188195 11.000000 -1.200000 AFIX 0 C4 1 0.370998 0.325154 0.130672 11.000000 0.034610 = 0.026380 0.031610 0.002910 -0.003460 0.004770 AFIX 43 H4 2 0.362757 0.325325 0.051506 11.000000 -1.200000 AFIX 0 C5 1 0.384587 0.447427 0.191938 11.000000 0.043340 = 0.022220 0.048000 0.003920 0.003520 0.003710 AFIX 43 H5 2 0.385793 0.527082 0.154472 11.000000 -1.200000 AFIX 0 C6 1 0.396236 0.447502 0.309754 11.000000 0.054720 = 0.029890 0.048620 -0.009450 0.005440 0.002410 AFIX 43 H6A 2 0.403081 0.527824 0.352488 11.000000 -1.200000 AFIX 0 C7 1 0.397708 0.327011 0.364395 11.000000 0.043810 = 0.034700 0.030070 -0.008230 0.000040 0.005180 C8 1 0.406437 0.318085 0.486129 11.000000 0.068830 = 0.044490 0.033760 -0.017920 -0.003960 0.001030 AFIX 43 H8 2 0.415806 0.396068 0.531984 11.000000 -1.200000 AFIX 0 C9 1 0.401492 0.201867 0.534643 11.000000 0.072300 = 0.053840 0.021600 -0.009890 -0.002840 0.009700 AFIX 43 H9 2 0.406297 0.199799 0.613773 11.000000 -1.200000 AFIX 0 C10 1 0.388612 0.076473 0.466264 11.000000 0.047940 = 0.042160 0.016890 0.004490 0.003960 0.003400 C11 1 0.381469 -0.050448 0.512526 11.000000 0.070370 = 0.056330 0.025960 0.003250 0.003180 0.004050 AFIX 43 H11 2 0.387028 -0.060153 0.590929 11.000000 -1.200000 AFIX 0 C12 1 0.365669 -0.161624 0.435998 11.000000 0.085410 = 0.032390 0.039660 0.010720 -0.005150 0.003830 AFIX 43 H12A 2 0.364998 -0.246928 0.463726 11.000000 -1.200000 AFIX 0 C13 1 0.351369 -0.146302 0.322164 11.000000 0.059410 = 0.031320 0.032580 0.001920 -0.001200 -0.000040 AFIX 43 H13A 2 0.333733 -0.222541 0.274748 11.000000 -1.200000 AFIX 0 C14 1 0.379318 0.082005 0.345592 11.000000 0.033440 = 0.031930 0.019430 -0.000080 0.001870 0.004250 C15 1 0.383125 0.210181 0.294046 11.000000 0.030340 = 0.024360 0.026750 -0.002150 0.002840 0.000910 C16 1 0.890066 0.295026 1.037173 11.000000 0.027160 = 0.019350 0.026860 0.004770 -0.000860 -0.001000 C17 1 0.933704 0.442705 1.013898 11.000000 0.024620 = 0.017180 0.031050 -0.001120 -0.003120 -0.000260 AFIX 13 H17 2 1.052415 0.465548 1.049863 11.000000 -1.200000 AFIX 0 C18 1 0.796812 0.534407 1.071481 11.000000 0.025680 = 0.022760 0.032480 0.002520 0.004630 0.001130 AFIX 23 H18A 2 0.748819 0.491126 1.137062 11.000000 -1.200000 H18B 2 0.696619 0.546191 1.018353 11.000000 -1.200000 AFIX 0 C19 1 0.951738 0.445399 0.586892 11.000000 0.059530 = 0.030730 0.030560 0.006040 -0.000570 0.005670 AFIX 43 H19 2 0.961037 0.520449 0.636305 11.000000 -1.200000 AFIX 0 C20 1 0.947971 0.461956 0.465082 11.000000 0.066400 = 0.049060 0.034100 0.017440 0.004250 0.002360 AFIX 43 H20 2 0.957589 0.546141 0.435426 11.000000 -1.200000 AFIX 0 C21 1 0.930025 0.351062 0.396008 11.000000 0.071260 = 0.060990 0.019870 0.012800 -0.007950 0.005000 AFIX 43 H21 2 0.924516 0.360196 0.317531 11.000000 -1.200000 AFIX 0 C22 1 0.919330 0.222272 0.438005 11.000000 0.043880 = 0.046930 0.035500 -0.003580 -0.007390 0.003180 C23 1 0.903165 0.106066 0.371171 11.000000 0.061920 = 0.057720 0.023620 -0.008430 -0.006850 0.004900 AFIX 43 H23 2 0.904376 0.111356 0.292309 11.000000 -1.200000 AFIX 0 C24 1 0.885348 -0.017184 0.416282 11.000000 0.064230 = 0.052060 0.041840 -0.019500 -0.000170 0.003360 AFIX 43 H24 2 0.867588 -0.092961 0.368324 11.000000 -1.200000 AFIX 0 C25 1 0.894124 -0.028845 0.536892 11.000000 0.039730 = 0.030240 0.044850 -0.009110 -0.003170 -0.001080 C26 1 0.876891 -0.151801 0.593715 11.000000 0.055390 = 0.026920 0.063700 -0.014810 0.003400 -0.001810 AFIX 43 H26 2 0.859089 -0.231721 0.551182 11.000000 -1.200000 AFIX 0 C27 1 0.886324 -0.152164 0.708045 11.000000 0.056140 = 0.024680 0.061180 -0.000380 0.008590 -0.001050 AFIX 43 H27 2 0.876491 -0.232346 0.744433 11.000000 -1.200000 AFIX 0 C28 1 0.910965 -0.031898 0.772645 11.000000 0.045790 = 0.023170 0.039730 -0.000330 0.012970 -0.001240 AFIX 43 H28 2 0.917556 -0.033854 0.851758 11.000000 -1.200000 AFIX 0 C29 1 0.916340 0.088593 0.607007 11.000000 0.030940 = 0.031900 0.028910 -0.006300 -0.003490 0.002170 C30 1 0.927191 0.217103 0.558849 11.000000 0.031660 = 0.031980 0.029120 0.000210 -0.003640 -0.000220 HKLF 4 END HKLF 4 REM A in P1 REM R1= 0.0328 for 5254 Fo > 4sig(Fo) and 0.0356 for all 5655 data REM 487 parameters refined using 501 restraints 1st和cif文件在附件，谢谢高手帮忙解决。 [ Last edited by marise on 2008-1-16 at 22:48 ] |
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