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[交流]
大家来解一个晶体结构吧
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先把情况给大家介绍一下。这个晶体是我做出来的，因为另外一个配体没有上去，所以没有什么价值，就拿出来和大家分享。比较有意思的是这个晶体可能是数据不好，或者数据给我的时候有损坏，总之呢，解析的时候能碰到几个棘手的问题。 我把结构贴出来兄弟们各展才艺吧，哈哈。 大家互相学习互相进步，哪位兄弟有发表给我启发的意见，那当然是要金币奉上了。  附件下载不要金币滴~~~~ |
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zx53376876
木虫 (著名写手)
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- 专业: 原子簇化学
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我也是p21/n 这个数据不错了 还算好解，rint 有点高 TITL 1 in P2(1)/n CELL 0.71073 18.1158 15.7319 20.1478 90.000 108.857 90.000 ZERR 49.00 0.0011 0.0011 0.0013 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O Cl Pd UNIT 49 49 49 49 49 49 L.S. 4 ACTA BOND FMAP 2 PLAN 10 conf htab WGHT 0.138200 121.560000 FVAR 0.151390 MOLE 1 Pd1 6 0.400259 0.220036 0.608728 11.000000 0.030320 0.038950 = 0.028540 -0.001510 0.011460 0.002620 Pd2 6 0.601189 0.727897 0.894951 11.000000 0.028950 0.035490 = 0.029800 -0.000860 0.009640 0.006610 Cl3 5 0.509851 0.651999 0.925028 11.000000 0.050920 0.046890 = 0.051680 0.005030 0.030690 0.001720 Cl4 5 0.495878 0.297574 0.587300 11.000000 0.047870 0.059520 = 0.051150 0.005510 0.024690 -0.008510 Cl5 5 0.307305 0.302753 0.533024 11.000000 0.054850 0.083120 = 0.066200 0.027470 0.019080 0.024470 C25 1 0.320352 0.147025 0.632998 11.000000 0.000010 0.028670 = 0.037810 0.001750 0.007760 -0.003570 C37 1 0.607858 0.147678 0.759936 11.000000 0.021970 0.041680 = 0.027190 -0.000410 0.011410 0.002100 C31 1 0.281949 0.828851 0.792539 11.000000 0.030530 0.035200 = 0.047260 0.015770 0.017880 0.002300 C48 1 0.412698 0.905033 0.646131 11.000000 0.044620 0.023870 = 0.002750 0.008810 0.015220 -0.008950 AFIX 93 H48A 2 0.403603 0.923942 0.686531 11.000000 -1.200000 H48B 2 0.417156 0.943998 0.612922 11.000000 -1.200000 AFIX 0 C26 1 0.388682 0.796859 0.745406 11.000000 0.010460 0.043930 = 0.027500 0.000270 -0.003460 -0.008160 C47 1 0.571537 0.031619 0.851580 11.000000 0.037030 0.016030 = 0.010100 0.002700 0.017890 0.003270 AFIX 93 H47A 2 0.560040 -0.008139 0.880968 11.000000 -1.200000 H47B 2 0.584317 0.013648 0.812685 11.000000 -1.200000 AFIX 0 C5 1 0.437376 0.647911 0.613350 11.000000 0.018080 0.075070 = 0.044810 -0.009490 0.018010 0.001020 C32 1 0.307930 0.806117 0.734244 11.000000 0.035050 0.024480 = 0.034010 0.000570 0.014610 -0.007100 C24 1 0.353649 0.091706 0.684596 11.000000 0.023080 0.043420 = 0.057840 -0.010830 0.022990 0.005250 C42 1 0.690358 0.139562 0.772224 11.000000 0.038080 0.028080 = 0.043730 0.003590 0.014640 0.009710 C38 1 0.559020 0.132614 0.694020 11.000000 0.027190 0.036970 = 0.027040 -0.004440 0.015470 -0.009430 C36 1 0.581330 0.176122 0.820213 11.000000 0.025770 0.052070 = 0.026930 -0.014480 0.009370 0.000430 C16 1 0.572719 0.264293 0.832596 11.000000 0.020960 0.051600 = 0.025220 -0.011720 0.012080 0.007690 C1 1 0.412645 0.766043 0.685028 11.000000 0.018690 0.056090 = 0.024600 -0.000330 0.010770 -0.012010 C35 1 0.439431 0.811117 0.810409 11.000000 0.038330 0.030360 = 0.035400 0.000690 0.020030 0.008130 C15 1 0.556386 0.290312 0.893364 11.000000 0.038270 0.041380 = 0.023750 -0.006810 -0.001340 0.019010 C20 1 0.244420 0.149205 0.609061 11.000000 0.056820 0.048400 = 0.068970 -0.003310 0.035430 -0.005860 AFIX 43 H20 2 0.219828 0.188781 0.574751 11.000000 -1.200000 AFIX 0 C39 1 0.584436 0.112564 0.636017 11.000000 0.035740 0.050130 = 0.036660 -0.021460 0.011480 -0.002580 AFIX 43 H39 2 0.548826 0.105074 0.591341 11.000000 -1.200000 AFIX 0 C40 1 0.661134 0.104826 0.647754 11.000000 0.045860 0.042980 = 0.036160 -0.012240 0.018610 0.008460 AFIX 43 H40 2 0.678504 0.089983 0.610638 11.000000 -1.200000 AFIX 0 C43 1 0.745187 0.152756 0.838397 11.000000 0.027780 0.059020 = 0.031190 -0.005950 -0.003330 0.004020 AFIX 43 H43 2 0.728421 0.166019 0.876185 11.000000 -1.200000 AFIX 0 C28 1 0.171536 0.807884 0.659281 11.000000 0.019630 0.088450 = 0.047830 -0.000240 -0.007450 0.004810 AFIX 43 H28 2 0.134337 0.804612 0.614971 11.000000 -1.200000 AFIX 0 C34 1 0.414863 0.832532 0.867951 11.000000 0.030380 0.048880 = 0.031020 -0.000140 0.013080 0.007700 AFIX 43 H34 2 0.451414 0.840392 0.912125 11.000000 -1.200000 AFIX 0 C3 1 0.432483 0.791532 0.572838 11.000000 0.035490 0.076870 = 0.031980 -0.005590 0.010220 -0.009630 AFIX 43 H3 2 0.435459 0.829013 0.538098 11.000000 -1.200000 AFIX 0 C27 1 0.249396 0.797113 0.666565 11.000000 0.024920 0.071380 = 0.040770 0.008690 0.005590 -0.003090 AFIX 43 H27 2 0.264053 0.783990 0.627580 11.000000 -1.200000 AFIX 0 C2 1 0.419191 0.823987 0.636061 11.000000 0.046110 0.091650 = 0.030680 -0.012470 0.013340 -0.017600 C6 1 0.423268 0.677057 0.675658 11.000000 0.032080 0.035540 = 0.037760 -0.012910 0.009860 -0.000490 C18 1 0.550224 0.142974 0.924597 11.000000 0.055380 0.053840 = 0.034780 0.006660 0.017710 0.005530 AFIX 43 H18 2 0.540945 0.102343 0.954485 11.000000 -1.200000 AFIX 0 C33 1 0.337307 0.841661 0.858536 11.000000 0.039400 0.050610 = 0.034130 -0.002420 0.013560 0.004880 AFIX 43 H33 2 0.321117 0.856529 0.896330 11.000000 -1.200000 AFIX 0 C41 1 0.717300 0.118582 0.715365 11.000000 0.028910 0.038760 = 0.043930 -0.000400 0.017140 0.007060 C44 1 0.823536 0.146339 0.848194 11.000000 0.047890 0.072770 = 0.050430 -0.005070 0.001640 -0.005500 AFIX 43 H44 2 0.859359 0.154657 0.892654 11.000000 -1.200000 AFIX 0 C30 1 0.201298 0.836198 0.782312 11.000000 0.035790 0.049340 = 0.058230 0.008630 0.023350 0.004530 AFIX 43 H30 2 0.184024 0.849635 0.819772 11.000000 -1.200000 AFIX 0 C45 1 0.850145 0.127297 0.791609 11.000000 0.030490 0.063360 = 0.066170 0.009760 0.008730 0.002680 AFIX 43 H45 2 0.903371 0.124244 0.798484 11.000000 -1.200000 AFIX 0 C23 1 0.310623 0.034615 0.710693 11.000000 0.044890 0.044860 = 0.104330 0.030140 0.038420 -0.001000 AFIX 43 H23 2 0.335611 -0.004253 0.745478 11.000000 -1.200000 AFIX 0 C13 1 0.562230 0.437421 0.861040 11.000000 0.058540 0.051570 = 0.057810 -0.034170 0.011400 0.006450 AFIX 43 H13 2 0.559275 0.494898 0.870675 11.000000 -1.200000 AFIX 0 C8 1 0.426026 0.531283 0.717281 11.000000 0.071840 0.049300 = 0.039840 0.002390 0.012480 0.013350 AFIX 43 H8 2 0.422593 0.493467 0.751641 11.000000 -1.200000 AFIX 0 C7 1 0.418509 0.617589 0.726224 11.000000 0.040490 0.031560 = 0.041890 -0.003570 0.002850 -0.000230 AFIX 43 H7 2 0.410070 0.636867 0.766812 11.000000 -1.200000 AFIX 0 C11 1 0.585047 0.327077 0.786275 11.000000 0.023540 0.046660 = 0.042500 -0.005090 0.001530 0.009050 AFIX 43 H11 2 0.597205 0.311339 0.746535 11.000000 -1.200000 AFIX 0 C4 1 0.440453 0.706911 0.564893 11.000000 0.052070 0.084360 = 0.042190 -0.016080 0.027940 0.001200 AFIX 43 H4 2 0.448483 0.688037 0.524020 11.000000 -1.200000 AFIX 0 C12 1 0.578601 0.411362 0.801526 11.000000 0.039770 0.049400 = 0.066870 0.012710 -0.001010 -0.007180 AFIX 43 H12 2 0.585467 0.452409 0.770821 11.000000 -1.200000 AFIX 0 C46 1 0.797807 0.113324 0.726678 11.000000 0.033890 0.050690 = 0.071090 -0.012870 0.027610 0.005870 AFIX 43 H46 2 0.815603 0.100168 0.689472 11.000000 -1.200000 AFIX 0 C14 1 0.550591 0.377134 0.905003 11.000000 0.052190 0.057800 = 0.042860 -0.014990 0.016800 0.001960 AFIX 43 H14 2 0.538304 0.394420 0.944317 11.000000 -1.200000 AFIX 0 C9 1 0.438755 0.500677 0.656841 11.000000 0.066300 0.052240 = 0.101580 -0.012660 -0.007510 0.016140 AFIX 43 H9 2 0.444202 0.442580 0.651257 11.000000 -1.200000 AFIX 0 C10 1 0.443344 0.557133 0.604631 11.000000 0.036870 0.083910 = 0.075520 -0.050220 -0.001140 0.008640 AFIX 43 H10 2 0.450299 0.536098 0.563922 11.000000 -1.200000 AFIX 0 C19 1 0.544826 0.228038 0.938433 11.000000 0.043550 0.074560 = 0.029110 -0.015970 0.008050 0.012400 AFIX 43 H19 2 0.533314 0.244273 0.978377 11.000000 -1.200000 AFIX 0 C17 1 0.569633 0.117292 0.865687 11.000000 0.033480 0.079020 = 0.020850 0.006210 0.012010 0.010840 C29 1 0.148411 0.823311 0.716430 11.000000 0.021560 0.087130 = 0.076300 0.006970 0.017280 0.003850 AFIX 43 H29 2 0.095380 0.825156 0.710635 11.000000 -1.200000 AFIX 0 C21 1 0.199642 0.094326 0.633318 11.000000 0.041340 0.087370 = 0.099470 -0.018370 0.018050 -0.009430 AFIX 43 H21 2 0.145600 0.096718 0.614055 11.000000 -1.200000 AFIX 0 C22 1 0.232297 0.037144 0.684381 11.000000 0.039550 0.095870 = 0.123190 0.042950 0.040540 0.007950 AFIX 43 H22 2 0.201648 0.000725 0.700809 11.000000 -1.200000 AFIX 0 C57 1 0.698306 0.648109 0.969230 11.000000 0.000010 0.000010 = 0.000010 0.020100 -0.009040 0.012970 AFIX 137 H57A 2 0.709166 0.600244 0.944312 11.000000 -1.500000 H57B 2 0.682121 0.628378 1.007460 11.000000 -1.500000 H57C 2 0.744483 0.682142 0.987162 11.000000 -1.500000 AFIX 0 C49 1 0.472299 0.139209 0.677424 11.000000 0.000010 0.030060 = 0.020000 -0.011820 -0.007740 0.012070 C51 1 0.526180 0.802454 0.826967 11.000000 0.001280 0.018830 = 0.018110 -0.007530 -0.006980 0.005850 C55 1 0.674383 0.799249 0.858669 11.000000 0.033920 0.012660 = 0.026880 -0.002770 -0.001300 0.001160 O1 4 0.415313 0.003353 0.542013 11.000000 0.058200 0.071340 = 0.057560 0.017390 0.016590 -0.007110 C52 1 0.553243 0.852579 0.791621 11.000000 0.024600 0.028060 = 0.023770 0.004690 0.001460 0.013200 AFIX 43 H52 2 0.521413 0.887438 0.756753 11.000000 -1.200000 AFIX 0 C53 1 0.638960 0.851938 0.809550 11.000000 0.033820 0.025850 = 0.043910 0.000640 0.022760 -0.003200 C50 1 0.440855 0.088287 0.707839 11.000000 0.070540 0.022890 = 0.032960 0.011440 0.018960 0.002810 AFIX 43 H50 2 0.469611 0.051028 0.742379 11.000000 -1.200000 AFIX 0 C59 1 0.335356 0.081751 0.454423 11.000000 0.024400 0.026010 = 0.032760 0.000150 0.003180 0.001940 C60 1 0.349272 0.025876 0.504805 11.000000 0.044680 0.057430 = 0.074310 -0.040500 0.028290 -0.040090 AFIX 43 H60 2 0.306646 0.001156 0.513454 11.000000 -1.200000 AFIX 0 C56 1 0.752198 0.796587 0.882550 11.000000 0.039990 0.061910 = 0.075020 0.004730 0.023010 0.009050 AFIX 43 H56 2 0.778238 0.760715 0.919361 11.000000 -1.200000 AFIX 0 C54 1 0.677952 0.907870 0.777624 11.000000 0.042130 0.055370 = 0.041770 0.005940 0.011290 0.011410 AFIX 43 H54 2 0.651001 0.946589 0.743510 11.000000 -1.200000 AFIX 0 C62 1 0.794089 0.849392 0.850724 11.000000 0.023920 0.075360 = 0.107670 -0.004950 0.035970 0.000020 AFIX 43 H62 2 0.848275 0.846556 0.866454 11.000000 -1.200000 AFIX 0 C61 1 0.759714 0.902157 0.799980 11.000000 0.036790 0.072750 = 0.079180 0.007210 0.018980 -0.017210 AFIX 43 H61 2 0.788751 0.935162 0.779159 11.000000 -1.200000 AFIX 0 N2 3 0.399506 0.119757 0.439105 11.000000 0.167910 0.108100 = 0.071790 0.031580 0.042830 0.032850 AFIX 137 H2A 2 0.406992 0.172191 0.456595 11.000000 -1.500000 H2B 2 0.389254 0.121879 0.392853 11.000000 -1.500000 H2C 2 0.442293 0.088913 0.458309 11.000000 -1.500000 AFIX 0 N1 3 0.257020 0.104886 0.410461 11.000000 0.116620 0.167120 = 0.112700 0.002710 0.001980 0.053830 AFIX 137 H1A 2 0.243574 0.073636 0.371553 11.000000 -1.500000 H1B 2 0.255987 0.159680 0.399205 11.000000 -1.500000 H1C 2 0.223597 0.095489 0.433743 11.000000 -1.500000 AFIX 0 O2 4 0.572014 0.936516 -0.040403 11.000000 0.066530 0.074960 = 0.075740 0.009200 0.004970 -0.029100 C64 1 0.685666 0.940868 0.041450 11.000000 0.007750 0.044640 = 0.066600 0.011100 -0.005540 -0.000770 C65 1 0.617369 0.922651 0.018966 11.000000 0.057590 0.097370 = 0.074300 0.030930 0.005120 -0.017150 AFIX 43 H65 2 0.596695 0.895131 0.049829 11.000000 -1.200000 AFIX 0 N4 3 0.724633 0.980423 -0.002315 11.000000 0.097670 0.152750 = 0.190290 -0.009840 0.017220 0.001920 AFIX 137 H4A 2 0.689407 1.003300 -0.039642 11.000000 -1.500000 H4B 2 0.752209 0.941593 -0.016244 11.000000 -1.500000 H4C 2 0.756413 1.020873 0.021838 11.000000 -1.500000 AFIX 0 N3 3 0.732265 0.931532 0.113449 11.000000 0.190030 0.184400 = 0.156070 0.031320 -0.007290 0.007980 AFIX 137 H3A 2 0.703854 0.907743 0.137160 11.000000 -1.500000 H3B 2 0.748741 0.982392 0.131567 11.000000 -1.500000 H3C 2 0.773187 0.898653 0.116409 11.000000 -1.500000 AFIX 0 HKLF 4 END |
16楼2007-12-11 14:53:08
2楼2007-12-07 10:55:40
3楼2007-12-07 11:39:10
mengxianggao
木虫 (正式写手)
新手
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- 性别: GG
- 专业: 配位化学
4楼2007-12-07 11:59:47