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whchen1021

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 848.2
散金: 8
帖子: 54
在线: 52小时
虫号: 572042
注册: 2008-06-11
专业: 高分子组装与超分子结构

[求助] 求助老师们3个A类错误

三个A类错误求助：
PLAT211_ALERT_2_A ADP of Atom Mo6    is N.P.D. or (nearly) 2D ...       ?
PLAT213_ALERT_2_A Atom Mo1          has ADP max/min Ratio .....       7.9 prola
PLAT213_ALERT_2_A Atom Mo5          has ADP max/min Ratio .....       7.2 oblat
--------------------------------------------------------------------------------

Rint值=0.0237
看list文件好像也没有无序的情况出现，怎么精修都无法消除这2个A类错误，请高手们帮忙啊，谢谢了！Xi2004老师在不，请指点指点啊
附 ins文件
TITL 1209-2g in Pc             New: P2/c
CELL  0.71073 13.6350 12.8290 20.9570 90.000 98.780 90.000
ZERR 1          0.0030 0.0030 0.0040    0.000    0.030    0.000
LATT 1
SYMM          - X ,             Y , 0.50000 - Z
SFAC  C 2.31000  20.84392 1.02000  10.20751 1.58860 0.56870 0.86500 =
      51.65125 0.21560 0.00330 0.00160 11.500 0.68000  12.01000
SFAC  H 0.49300  10.51091 0.32291  26.12573 0.14019 3.14236 0.04081 =
      57.79977 0.00304 0.00000 0.00000    0.624 0.35000 1.00800
SFAC Cr  10.64061 6.10381 7.35371 0.39200 3.32400  20.26262 1.49220 =
      98.73999 1.18320 0.32090 0.62360  2580.000 1.35000  52.00000
SFAC Mo 3.70250 0.27720  17.23563 1.09580  12.88761  11.00401 3.74290 =
      61.65846 4.38750  -1.68320 0.68570  3000.000 1.47000  95.94000
SFAC  N  12.21261 0.00570 3.13220 9.89331 2.01250  28.99754 1.16630 =
      0.58260 -11.52901 0.00610 0.00330 19.600 0.68000  14.01000
SFAC  O 3.04850  13.27711 2.28680 5.70111 1.54630 0.32390 0.86700 =
      32.90894 0.25080 0.01060 0.00600 32.500 0.68000  16.00000
SFAC  P 6.43451 1.90670 4.17910  27.15704 1.78000 0.52600 1.49080 =
      68.16457 1.11490 0.10230 0.09420 410.000 1.05000  30.97000
SFAC  cd
UNIT 84 0 4  24 0  84 2 2
L.S. 5
FMAP 2
PLAN 20
ACTA
BOND $H
omit 0 50
isor 0.0001 mo1 mo3 mo5 mo6 o2 o4 o20

WGHT 0.056100 36.214600
FVAR    0.14218
MO1 4 0.131986 -0.070873 0.172792 11.00000 0.00666 0.01474 =
      0.01817 -0.00558 -0.01009 0.00440
MO2 4 0.122852 0.330344 0.166927 11.00000 0.01752 0.01318 =
      0.01021 0.00425 -0.00520 -0.00160
MO3 4 0.263458 0.120578 0.259798 11.00000 0.00652 0.01430 =
      0.01103 0.00096 -0.00728 -0.00199
MO4 4 -0.128579 0.334181 0.157084 11.00000 0.01817 0.01088 =
      0.00971 0.00274 -0.00682 0.00528
MO5 4 -0.006071 0.137999 0.078464 11.00000 0.00985 0.01907 =
      0.00723 -0.00267 -0.00771 0.00456
MO6 4 0.139958 -0.074091 0.336644 11.00000 0.00556 0.01210 =
      0.01751 0.00513 -0.01223 -0.00164
P1 7 0.000000 0.130980 0.250000 10.50000 0.00794 0.00864 =
      0.00771 0.00000 -0.00553 0.00000
CR1 3 0.228622 0.129707 0.402442 11.00000 0.01335 0.02626 =
      0.01638 0.00380 -0.00950 -0.00665
O1 6 0.159598 -0.134337 0.259303 11.00000 0.01192 0.01723 =
      0.03882 0.00002 -0.01386 0.00047
O2 6 0.259427 0.023675 0.338378 11.00000 0.01694 0.01795 =
      0.01784 0.00077 -0.00047 -0.00003
O3 6 -0.214947 0.213332 0.174336 11.00000 0.01695 0.02122 =
      0.01247 -0.00073 -0.00745 0.00593
O4 6 0.110725 0.047072 0.392164 11.00000 0.01695 0.01833 =
      0.01758 0.00093 -0.00018 -0.00132
O5 6 0.092296 0.060116 0.254384 11.00000 0.01328 0.01509 =
      0.01917 0.00243 -0.00736 -0.00299
O6 6 -0.121960 0.367459 0.243256 11.00000 0.02966 0.01586 =
      0.02024 -0.00166 -0.00739 0.00215
O7 6 0.215251 0.221435 0.199344 11.00000 0.02000 0.02484 =
      0.01507 0.00078 -0.00425 -0.00172
O8 6 -0.008739 0.393622 0.145328 11.00000 0.02576 0.01946 =
      0.02011 0.00740 -0.00340 0.00285
O9 6 -0.003665 0.201313 0.189893 11.00000 0.01639 0.01625 =
      0.01111 0.00145 -0.00626 0.00107
O10 6 0.084968 0.039099 0.113311 11.00000 0.01097 0.02881 =
      0.01670 -0.00427 -0.00638 0.00238
O11 6 0.386567 0.142085 0.272213 11.00000 0.01315 0.03877 =
      0.03231 -0.00115 -0.01139 -0.00696
O12 6 0.250291 0.010462 0.202390 11.00000 0.01289 0.02251 =
      0.02228 0.00065 -0.00839 0.00589
O13 6 -0.018411 0.116255 -0.001277 11.00000 0.02726 0.04211 =
      0.02131 -0.00912 -0.01117 0.00593
O14 6 -0.129143 0.236331 0.077428 11.00000 0.01737 0.02594 =
      0.01255 0.00079 -0.00698 0.00729
O15 6 0.082867 0.249753 0.088364 11.00000 0.02472 0.02559 =
      0.01893 0.00211 -0.00300 0.00333
O16 6 0.174625 -0.161936 0.126612 11.00000 0.02354 0.03332 =
      0.04841 -0.01611 -0.00714 0.00879
O17 6 0.197466 0.421588 0.141755 11.00000 0.04406 0.02989 =
      0.02976 0.01220 -0.00329 -0.00701
O18 6 -0.211878 0.420290 0.120454 11.00000 0.04003 0.03107 =
      0.02633 0.00837 -0.00404 0.01560
O19 6 0.006988 -0.106451 0.328118 11.00000 0.01287 0.01903 =
      0.03394 0.00848 -0.01184 -0.00097
O20 6 0.190785 -0.162787 0.391144 11.00000 0.02814 0.02899 =
      0.02987 0.00194 0.00128 0.00021
C1 1 0.500000 0.889742 0.250000 10.50000 0.06079 0.01560 =
      0.07363 0.00000 -0.00158 0.00000
AFIX  43
H1 2 0.500000 0.962234 0.250000 10.50000 -1.20000
AFIX 0
C2 1 0.585964 0.835066 0.248430 11.00000 0.04465 0.03551 =
      0.07283 -0.01113 0.00755 -0.01497
AFIX  43
H2 2 0.644431 0.871837 0.247214 11.00000 -1.20000
AFIX 0
C3 1 0.589055 0.728507 0.248585 11.00000 0.03021 0.02627 =
      0.07230 -0.00043 0.00575 -0.00323
C4 1 0.500000 0.677157 0.250000 10.50000 0.04187 0.02690 =
      0.05503 0.00000 0.00553 0.00000
C5 1 0.500000 0.564811 0.250000 10.50000 0.04268 0.02647 =
      0.06718 0.00000 0.00916 0.00000
C6 1 0.409674 0.511135 0.249717 11.00000 0.02166 0.02715 =
      0.06576 0.00121 0.00695 -0.00373
C7 1 0.413532 0.405605 0.249274 11.00000 0.04168 0.04540 =
      0.07549 -0.00142 0.00783 -0.02066
AFIX  43
H7 2 0.354919 0.368211 0.248443 11.00000 -1.20000
AFIX 0
C8 1 0.500000 0.352287 0.250000 10.50000 0.05101 0.02884 =
      0.06338 0.00000 0.00583 0.00000
AFIX  43
H8 2 0.500000 0.279795 0.250000 10.50000 -1.20000
AFIX 0
N1 5 0.670288 0.673841 0.243037 10.50000 0.04084 0.04144 =
      0.09540 0.00557 -0.00804 -0.00777
AFIX  43
H1A 2 0.723758 0.707301 0.239271 10.50000 -1.20000
AFIX 0
N2 5 0.326809 0.569046 0.256991 10.50000 0.04153 0.05242 =
      0.08777 0.00416 0.00146 -0.00040
AFIX  43
H2A 2 0.272578 0.537706 0.261605 10.50000 -1.20000
C9 1 0.404776 0.282018 0.403901 11.00000 0.03019 0.05118 =
      0.03305 0.00108 -0.00528 -0.01431
AFIX  43
H9 2 0.369362 0.310636 0.366563 11.00000 -1.20000
AFIX 0
C10 1 0.499313 0.323743 0.428691 11.00000 0.03526 0.06636 =
      0.06175 0.00043 0.00383 -0.03228
AFIX  43
H10 2 0.524722 0.379146 0.407718 11.00000 -1.20000
AFIX 0
C11 1 0.552565 0.283213 0.482701 11.00000 0.02279 0.08259 =
      0.04988 -0.01136 -0.00808 -0.02312
AFIX  43
H11 2 0.614451 0.310477 0.499205 11.00000 -1.20000
AFIX 0
C12 1 0.512760 0.198784 0.513700 11.00000 0.01770 0.06552 =
      0.03116 -0.00995 -0.00802 -0.00851
C13 1 0.564888 0.143898 0.570145 11.00000 0.01265 0.08657 =
      0.05621 -0.01969 -0.01812 0.00088
AFIX  43
H13 2 0.627864 0.166161 0.588394 11.00000 -1.20000
AFIX 0
C14 1 0.524388 0.063191 0.595844 11.00000 0.02253 0.08440 =
      0.02773 -0.00268 -0.01363 0.00943
AFIX  43
H14 2 0.560022 0.028406 0.630861 11.00000 -1.20000
AFIX 0
C15 1 0.425279 0.028751 0.569911 11.00000 0.01773 0.06765 =
      0.01861 0.00081 -0.01134 0.01258
C16 1 0.378057 -0.056062 0.595837 11.00000 0.02791 0.07238 =
      0.02177 0.01412 -0.00458 0.02286
AFIX  43
H16 2 0.410256 -0.092785 0.631210 11.00000 -1.20000
AFIX 0
C17 1 0.284609 -0.083011 0.568096 11.00000 0.03893 0.05442 =
      0.03178 0.01947 0.00396 0.00289
AFIX  43
H17 2 0.252492 -0.138294 0.584844 11.00000 -1.20000
AFIX 0
C18 1 0.236792 -0.028414 0.514844 11.00000 0.01889 0.04663 =
      0.02076 0.01498 -0.00060 -0.00261
AFIX  43
H18 2 0.172553 -0.047394 0.497144 11.00000 -1.20000
AFIX 0
C19 1 0.418436 0.162517 0.487318 11.00000 0.01583 0.05420 =
      0.01925 -0.00811 -0.00889 -0.00913
C20 1 0.373707 0.078105 0.516197 11.00000 0.01736 0.05552 =
      0.01292 -0.00120 -0.00604 0.00552
N3 5 0.365853 0.204298 0.432075 11.00000 0.01834 0.04083 =
      0.02256 -0.00104 -0.00599 -0.00992
N4 5 0.280802 0.051026 0.488230 11.00000 0.01563 0.04137 =
      0.02064 0.00139 -0.01363 0.00470
OW1 6 0.821347 0.349128 0.515015    0.55385 10.04000
OW2 6 -0.178534 0.336845 -0.037916    0.41907 10.04000
OW3 6 0.270840 0.619313 0.052835    0.47266 10.04000
OW4 6 0.090164 0.601377 0.039868    0.42876 10.04000
OW5 6 0.032463 -0.362093 0.306954    0.38350 10.04000
OW6 6 0.021687 -0.317256 0.234962    0.31923 10.04000
OW7 6 0.790859 0.629639 0.292191    0.34428 10.04000
OW8 6 -0.170863 0.400257 -0.017663    0.29616 10.04000
HKLF 4

REM  1209-2g in Pc             New: P2/c
REM R1 =  0.0454 for 5490 Fo > 4sig(Fo)  and  0.0503 for all 6074 data
REM 478 parameters refined using    42 restraints

END

WGHT    0.0602    35.3712
REM Highest difference peak  1.926,  deepest hole -1.188,  1-sigma level  0.215
Q1 1 0.3140  0.6215  0.3805  11.00000  0.05 1.93
Q2 1 0.7833  0.3230  0.5120  11.00000  0.05 1.62