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[求助]
晶体数据精修，A,B类错误去除
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| 求助晶体数据精修，只要去除A,B类错误就行，就是在checkcif中没有A,B类错误。以前修过一次，但是不好，我也知道需要什么数据，就都上传了。希望哪位大神懂这方面的能帮着修一修，谢谢啦…… |
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2013-09-23 15:01:33, 1.24 M
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9楼2013-10-09 09:27:20
【答案】应助回帖
感谢参与，应助指数 +1
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TITL 2 in P21/c CELL 0.71073 15.9951 11.0527 22.7596 90.000 129.747 90.000 ZERR 4 0.0009 0.0006 0.0009 0.000 0.003 0.000 LATT 1 SYMM - X , 0.50000 + Y , 0.50000 - Z SFAC C H Co N O UNIT 144 176 4 8 16 SIZE 0.35 0.25 0.18 OMIT -1 0 2 OMIT -4 5 1 OMIT 1 0 12 OMIT 2 0 10 OMIT -3 50.4 REM Reflection (-1 0 2) obscured by beamstop. REM Reflections (-4 5 1), (1 0 12), (2 0 10) have unknown problems. REM EXTI 0.000000 not needed. L.S. 20 ACTA BOND $H FMAP 2 PLAN 10 TEMP 23 WGHT 0.052000 0.638900 FVAR 0.12599 0.57527 CO1 3 0.660656 0.123588 0.237754 11.00000 0.02407 0.03968 = 0.03531 0.00130 0.01527 0.00356 O2 5 0.231166 0.189393 -0.123798 11.00000 0.04266 0.07310 = 0.03124 0.00079 0.01765 0.00568 O1 5 0.564151 0.124025 0.128163 11.00000 0.03116 0.05541 = 0.03749 0.00124 0.01805 0.00919 O3 5 0.698518 -0.037360 0.280470 11.00000 0.02508 0.04031 = 0.03873 0.00113 0.01235 0.00159 O4 5 0.933688 -0.338085 0.467198 11.00000 0.05190 0.04712 = 0.05505 0.01424 0.02466 0.00659 N1 4 0.563740 0.217661 0.248228 11.00000 0.02645 0.03851 = 0.03242 0.00120 0.01629 0.00108 N2 4 0.812587 0.178836 0.287316 11.00000 0.02900 0.03858 = 0.03553 -0.00081 0.01897 0.00081 C11 1 0.615782 0.368001 0.348571 11.00000 0.04358 0.04845 = 0.05187 -0.00294 0.03227 0.00022 AFIX 23 H11A 2 0.555281 0.420375 0.311348 11.00000 -1.20000 H11B 2 0.677800 0.391423 0.352691 11.00000 -1.20000 AFIX 0 C12 1 0.680472 0.154582 0.381811 11.00000 0.03678 0.05314 = 0.03734 0.00293 0.02139 0.01134 AFIX 23 H12A 2 0.743721 0.175200 0.386821 11.00000 -1.20000 H12B 2 0.661701 0.070972 0.365321 11.00000 -1.20000 AFIX 0 C9 1 0.585747 0.236286 0.322303 11.00000 0.02673 0.04076 = 0.03265 0.00200 0.01732 0.00471 C10 1 0.486946 0.201747 0.315386 11.00000 0.03267 0.05536 = 0.04551 0.00635 0.02219 0.00104 AFIX 23 H10A 2 0.425850 0.253210 0.277835 11.00000 -1.20000 H10B 2 0.466603 0.118568 0.298254 11.00000 -1.20000 AFIX 0 C13 1 0.513804 0.216148 0.392826 11.00000 0.03979 0.06507 = 0.05406 0.00755 0.03370 0.00521 AFIX 13 H13A 2 0.450034 0.194694 0.387795 11.00000 -1.20000 AFIX 0 C14 1 0.544586 0.347597 0.418175 11.00000 0.05592 0.06654 = 0.06036 0.00531 0.04244 0.01542 AFIX 23 H14A 2 0.484151 0.399809 0.380671 11.00000 -1.20000 H14B 2 0.559950 0.358587 0.466540 11.00000 -1.20000 AFIX 0 C15 1 0.643716 0.382293 0.426883 11.00000 0.05816 0.05234 = 0.05887 -0.01267 0.04108 0.00016 AFIX 13 H15A 2 0.663437 0.466526 0.443943 11.00000 -1.20000 AFIX 0 C16 1 0.738326 0.299361 0.485343 11.00000 0.04504 0.09061 = 0.03950 -0.01222 0.02399 0.00022 AFIX 23 H16A 2 0.801841 0.321027 0.490911 11.00000 -1.20000 H16B 2 0.756187 0.308910 0.534622 11.00000 -1.20000 AFIX 0 C17 1 0.707448 0.169115 0.459264 11.00000 0.04079 0.07176 = 0.03645 0.00829 0.02066 0.02119 AFIX 13 H17A 2 0.768579 0.116198 0.496859 11.00000 -1.20000 AFIX 0 C18 1 0.608264 0.133797 0.451291 11.00000 0.06243 0.06527 = 0.04860 0.01328 0.03764 0.01471 AFIX 23 H18A 2 0.588968 0.050202 0.434898 11.00000 -1.20000 H18B 2 0.624835 0.141726 0.500227 11.00000 -1.20000 AFIX 0 C8 1 0.477843 0.269852 0.188466 11.00000 0.02941 0.03639 = 0.03989 -0.00032 0.02067 0.00093 AFIX 43 H8 2 0.442730 0.323626 0.197742 11.00000 -1.20000 AFIX 0 C1 1 0.429848 0.255437 0.109794 11.00000 0.03054 0.03353 = 0.03500 0.00433 0.01883 0.00113 C6 1 0.328544 0.313686 0.055119 11.00000 0.04018 0.04184 = 0.04191 0.00710 0.02527 0.00907 AFIX 43 H6 2 0.303747 0.368222 0.072062 11.00000 -1.20000 AFIX 0 C5 1 0.266283 0.292762 -0.021189 11.00000 0.03681 0.05262 = 0.03594 0.01183 0.01812 0.01317 AFIX 43 H5 2 0.200307 0.332634 -0.055718 11.00000 -1.20000 AFIX 0 C4 1 0.302853 0.210551 -0.046936 11.00000 0.03487 0.04767 = 0.03142 0.00243 0.01836 -0.00513 C3 1 0.403075 0.156219 0.003479 11.00000 0.03430 0.04659 = 0.03800 0.00115 0.02311 0.00081 AFIX 43 H3 2 0.427290 0.104210 -0.014976 11.00000 -1.20000 AFIX 0 C2 1 0.469575 0.178240 0.082684 11.00000 0.02777 0.03535 = 0.03798 0.00252 0.01900 -0.00125 C7 1 0.256770 0.100099 -0.154277 11.00000 0.04605 0.11429 = 0.04342 -0.02277 0.02216 -0.00078 AFIX 137 H7A 2 0.322164 0.122465 -0.145203 11.00000 -1.50000 H7B 2 0.198194 0.093136 -0.208274 11.00000 -1.50000 H7C 2 0.267392 0.023873 -0.130116 11.00000 -1.50000 AFIX 0 C26 1 0.892887 0.110222 0.338995 11.00000 0.02597 0.04694 = 0.04433 0.00097 0.01899 -0.00114 AFIX 43 H26 2 0.961698 0.141173 0.362091 11.00000 -1.20000 AFIX 0 C19 1 0.891416 -0.005405 0.365646 11.00000 0.02734 0.04184 = 0.04057 0.00216 0.01739 0.00288 C20 1 0.797141 -0.074697 0.336657 11.00000 0.02752 0.03823 = 0.02995 -0.00327 0.01557 0.00325 C21 1 0.811387 -0.187984 0.370290 11.00000 0.03304 0.03872 = 0.03724 -0.00334 0.01915 -0.00190 AFIX 43 H21 2 0.750680 -0.235142 0.351328 11.00000 -1.20000 AFIX 0 C22 1 0.912630 -0.230427 0.430333 11.00000 0.04013 0.04027 = 0.04019 0.00323 0.02259 0.00740 C23 1 1.004949 -0.162883 0.458895 11.00000 0.03077 0.05717 = 0.05501 0.01221 0.01436 0.01137 AFIX 43 H23 2 1.073633 -0.192002 0.499367 11.00000 -1.20000 AFIX 0 C24 1 0.993692 -0.054793 0.427240 11.00000 0.02647 0.05488 = 0.06356 0.01082 0.01741 0.00256 AFIX 43 H24 2 1.056008 -0.010461 0.446734 11.00000 -1.20000 AFIX 0 C25 1 0.845130 -0.411044 0.445426 11.00000 0.07127 0.04673 = 0.07002 0.00880 0.04236 -0.00058 AFIX 137 H25A 2 0.803006 -0.368369 0.455334 11.00000 -1.50000 H25B 2 0.872115 -0.484912 0.474277 11.00000 -1.50000 H25C 2 0.800225 -0.429319 0.391907 11.00000 -1.50000 AFIX 0 C27 1 0.837559 0.296478 0.268977 11.00000 0.03198 0.04171 = 0.03456 -0.00090 0.02081 -0.00098 PART 1 C28 1 0.805338 0.281880 0.190302 21.00000 0.05712 0.06194 = 0.04361 -0.00744 0.03386 -0.01366 AFIX 23 H28A 2 0.730415 0.255008 0.153968 21.00000 -1.20000 H28B 2 0.851138 0.221516 0.192320 21.00000 -1.20000 AFIX 0 C29 1 0.957723 0.336279 0.325146 21.00000 0.03974 0.06047 = 0.04725 0.00102 0.02185 -0.01204 AFIX 23 H29A 2 0.981281 0.342636 0.376288 21.00000 -1.20000 H29B 2 1.002738 0.276305 0.325971 21.00000 -1.20000 AFIX 0 C30 1 0.767877 0.391871 0.266241 21.00000 0.06326 0.04261 = 0.08628 0.00650 0.05839 0.00360 AFIX 23 H30A 2 0.788943 0.401233 0.316525 21.00000 -1.20000 H30B 2 0.692249 0.367068 0.231126 21.00000 -1.20000 AFIX 0 C31 1 0.818535 0.404351 0.164641 21.00000 0.08301 0.08066 = 0.04749 -0.00634 0.04467 -0.02689 AFIX 13 H31 2 0.796010 0.395618 0.113436 21.00000 -1.20000 AFIX 0 C32 1 0.937329 0.443283 0.220128 21.00000 0.07388 0.08668 = 0.07257 -0.00743 0.05922 -0.02463 AFIX 23 H32A 2 0.946712 0.518838 0.203264 21.00000 -1.20000 H32B 2 0.982677 0.382368 0.222043 21.00000 -1.20000 AFIX 0 C33 1 0.970906 0.459532 0.300291 21.00000 0.05376 0.06019 = 0.06081 -0.00279 0.03396 -0.02141 AFIX 13 H33 2 1.046931 0.485703 0.336671 21.00000 -1.20000 AFIX 0 C34 1 0.898395 0.553742 0.295612 21.00000 0.12085 0.04778 = 0.09294 -0.01491 0.08355 -0.02176 AFIX 23 H34A 2 0.919391 0.565595 0.345723 21.00000 -1.20000 H34B 2 0.906644 0.630204 0.278880 21.00000 -1.20000 AFIX 0 C35 1 0.781240 0.513097 0.239968 21.00000 0.08995 0.03625 = 0.12993 0.01536 0.08733 0.00783 AFIX 13 H35 2 0.735077 0.574062 0.238075 21.00000 -1.20000 AFIX 0 C36 1 0.747537 0.499076 0.162388 21.00000 0.07359 0.07169 = 0.09331 0.03407 0.04641 0.00231 AFIX 23 H36A 2 0.754787 0.575828 0.145353 21.00000 -1.20000 H36B 2 0.671909 0.474458 0.126542 21.00000 -1.20000 AFIX 0 PART 2 SAME C28 > C36 C28' 1 0.886343 0.380726 0.337045 -21.00000 0.05926 0.04312 = 0.04519 -0.00292 0.03433 -0.00440 AFIX 23 H28C 2 0.952944 0.345850 0.382284 -21.00000 -1.20000 H28D 2 0.835753 0.390249 0.346681 -21.00000 -1.20000 AFIX 0 C29' 1 0.732873 0.352629 0.196985 -21.00000 0.03871 0.05418 = 0.04770 0.01595 0.01838 0.00487 AFIX 23 H29C 2 0.702271 0.299192 0.153745 -21.00000 -1.20000 H29D 2 0.679867 0.361895 0.204403 -21.00000 -1.20000 AFIX 0 C30' 1 0.917540 0.282804 0.253433 -21.00000 0.05563 0.04893 = 0.05871 -0.00214 0.04297 -0.00266 AFIX 23 H30C 2 0.984434 0.245772 0.297147 -21.00000 -1.20000 H30D 2 0.886198 0.231101 0.209363 -21.00000 -1.20000 AFIX 0 C31' 1 0.910815 0.505747 0.320388 -21.00000 0.08359 0.04693 = 0.05221 -0.00608 0.04005 -0.01152 AFIX 13 H31' 2 0.942387 0.559582 0.364232 -21.00000 -1.20000 AFIX 0 C32' 1 0.804171 0.559768 0.249307 -21.00000 0.08026 0.03561 = 0.09716 0.01220 0.05890 0.00611 AFIX 23 H32C 2 0.817643 0.639572 0.239190 -21.00000 -1.20000 H32D 2 0.752495 0.567837 0.258044 -21.00000 -1.20000 AFIX 0 C33' 1 0.756845 0.476684 0.180130 -21.00000 0.04640 0.06000 = 0.06502 0.02937 0.02132 0.00333 AFIX 13 H33' 2 0.689717 0.511788 0.134226 -21.00000 -1.20000 AFIX 0 C34' 1 0.839816 0.462704 0.168789 -21.00000 0.08299 0.07042 = 0.05120 0.01049 0.04210 -0.01129 AFIX 23 H34C 2 0.810635 0.411122 0.125012 -21.00000 -1.20000 H34D 2 0.855650 0.541179 0.158849 -21.00000 -1.20000 AFIX 0 C35' 1 0.941687 0.408453 0.238452 -21.00000 0.06829 0.07377 = 0.07746 0.01307 0.06078 0.00048 AFIX 13 H35' 2 0.993846 0.399216 0.229647 -21.00000 -1.20000 AFIX 0 C36' 1 0.990432 0.488838 0.305811 -21.00000 0.06322 0.05720 = 0.07558 0.01099 0.04384 -0.01410 AFIX 23 H36C 2 1.007770 0.566761 0.296378 -21.00000 -1.20000 H36D 2 1.057266 0.453257 0.350459 -21.00000 -1.20000 PART 0 HKLF 4 1 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 -1.0000 REM 2 in P21/c REM R1 = 0.0321 for 4371 Fo > 4sig(Fo) and 0.0474 for all 5529 data REM 472 parameters refined using 24 restraints END |
3楼2013-09-24 11:23:35
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5楼2013-09-28 09:21:54