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qhy12

铁虫 (小有名气)

应助: 3 (幼儿园)
金币: 1099.1
散金: 29
帖子: 166
在线: 74.4小时
虫号: 587931
注册: 2008-08-22
专业: chemistry

[交流] 【求助】无序问题的处理

编辑让把无序原子的信息写在cif中摘要或者实验部分，不知如何写？

res表如下：
TITL I       P-1       R = 0.08
CELL  0.71073 8.5300 8.5410  12.4910 84.554 89.733 75.109
ZERR    2.00 0.0007 0.0004 0.0011 0.007 0.006 0.007
LATT 1
SFAC  C H N O
UNIT  34 38 10 10
MERG 2
EXYZ  C14 C14B
EADP C14 C14B
FMAP 2
PLAN 20
ACTA
BOND $H
CONF
L.S. 5
TEMP 20.00
WGHT 0.052800
FVAR    1.01650
O1 4 0.250041 0.628703 0.509562 11.00000 0.04481 0.07171 =
      0.04192 -0.02729 -0.00612 -0.00985
O2 4 -0.561554 1.201811 0.721154 11.00000 0.03911 0.11775 =
      0.09246 -0.06988 -0.00343 0.01628
O3 4 -0.484894 1.082229 0.579347 11.00000 0.04649 0.08717 =
      0.06470 -0.04516 -0.01539 0.00426
O4 4 -0.196101 1.272124 0.981220 11.00000 0.07838 0.10253 =
      0.06399 -0.05426 0.00336 -0.00370
O5 4 0.059886 1.168526 0.967418 11.00000 0.06683 0.10093 =
      0.06354 -0.02526 -0.01949 -0.02494
N1 3 -0.054083 0.803821 0.522059 11.00000 0.03376 0.03672 =
      0.03689 -0.00854 0.00763 -0.00327
N2 3 -0.182907 0.912197 0.563732 11.00000 0.03333 0.03867 =
      0.03850 -0.01179 0.00163 -0.00003
AFIX  43
H2 2 -0.276920 0.934880 0.532707 11.00000 -1.20000
AFIX 0
N3 3 -0.453996 1.128216 0.665765 11.00000 0.03666 0.05405 =
      0.05828 -0.02794 -0.00232 0.00372
N4 3 -0.080744 1.193035 0.935868 11.00000 0.06171 0.05659 =
      0.04392 -0.01078 -0.00655 -0.01419
SAME N5 C14 C15B
N5 3 0.383149 0.286318 0.224586 11.00000 0.03775 0.04673 =
      0.04526 -0.02112 0.00721 -0.01159
PART 1
C14 1 0.342787 0.231618 0.123245 10.72000 0.05320 0.07762 =
      0.05635 -0.03334 0.01301 -0.01346
AFIX  23
H14A  2 0.409589 0.121763 0.119394 10.72000 -1.20000
H14B  2 0.230937 0.225252 0.126673 10.72000 -1.20000
AFIX 0
C15 1 0.360135 0.324592 0.024939 10.72000 0.08447 0.08542 =
      0.05689 -0.00138 0.00607 -0.03276
AFIX 137
H15A  2 0.471280 0.328115 0.017537 10.72000 -1.50000
H15B  2 0.292325 0.433286 0.025468 10.72000 -1.50000
H15C  2 0.328478 0.274959 -0.034362 10.72000 -1.50000
AFIX 0
PART 2
C14B  1 0.342787 0.231618 0.123245 10.28000 0.05320 0.07762 =
      0.05635 -0.03334 0.01301 -0.01346
AFIX  23
H14C  2 0.264365 0.168966 0.140471 10.28000 -1.20000
H14D  2 0.285368 0.328828 0.079016 10.28000 -1.20000
AFIX 0
C15B  1 0.454110 0.141955 0.057263 10.28000 0.05964 0.08461 =
      0.07278 -0.06147 0.03347 -0.01847
AFIX 137
H15D  2 0.402384 0.137867 -0.010135 10.28000 -1.50000
H15E  2 0.495382 0.033434 0.091172 10.28000 -1.50000
H15F  2 0.541970 0.192221 0.044874 10.28000 -1.50000
AFIX 0
PART 0
C1 1 0.035055 0.620512 0.387917 11.00000 0.03156 0.03254 =
      0.03267 -0.00350 0.00302 -0.00733
C2 1 0.198800 0.569719 0.422243 11.00000 0.03574 0.03749 =
      0.03298 -0.00819 0.00332 -0.01007
C3 1 0.311711 0.460871 0.368186 11.00000 0.02693 0.04695 =
      0.03566 -0.01069 0.00159 -0.00499
AFIX  43
H3 2 0.418851 0.428979 0.393103 11.00000 -1.20000
AFIX 0
C4 1 0.268981 0.397398 0.276916 11.00000 0.03497 0.03237 =
      0.03553 -0.00716 0.00629 -0.01107
C5 1 0.105719 0.448596 0.241302 11.00000 0.03587 0.03950 =
      0.03846 -0.01445 0.00102 -0.00873
AFIX  43
H5 2 0.073353 0.409629 0.180300 11.00000 -1.20000
AFIX 0
C6 1 -0.005220 0.555461 0.296256 11.00000 0.02941 0.04142 =
      0.04168 -0.00812 -0.00251 -0.00664
AFIX  43
H6 2 -0.112492 0.586406 0.271595 11.00000 -1.20000
AFIX 0
C7 1 -0.087033 0.735099 0.440597 11.00000 0.03280 0.03497 =
      0.03573 -0.00769 0.00092 -0.00514
AFIX  43
H7 2 -0.193644 0.760526 0.414936 11.00000 -1.20000
AFIX 0
C8 1 -0.162494 0.982776 0.652707 11.00000 0.03658 0.02785 =
      0.03160 -0.00345 0.00288 -0.00447
C9 1 -0.289719 1.089437 0.704225 11.00000 0.02992 0.03418 =
      0.03868 -0.00811 -0.00011 -0.00312
C10 1 -0.262070 1.156477 0.796088 11.00000 0.03587 0.03848 =
      0.03822 -0.00981 0.00254 -0.00133
AFIX  43
H10 2 -0.347577 1.224955 0.828847 11.00000 -1.20000
AFIX 0
C11 1 -0.109608 1.122219 0.838593 11.00000 0.04443 0.04037 =
      0.02956 -0.00713 -0.00163 -0.01135
C12 1 0.019270 1.018021 0.791320 11.00000 0.03428 0.05767 =
      0.04496 -0.00694 -0.00606 -0.00448
AFIX  43
H12 2 0.123178 0.994722 0.821431 11.00000 -1.20000
AFIX 0
C13 1 -0.007006 0.951010 0.701780 11.00000 0.03469 0.04559 =
      0.04172 -0.01115 0.00362 -0.00094
AFIX  43
H13 2 0.080190 0.881467 0.671234 11.00000 -1.20000
AFIX 0
C16 1 0.555318 0.254348 0.253665 11.00000 0.03451 0.04920 =
      0.06676 -0.02372 0.00884 -0.00447
AFIX  23
H16A  2 0.614027 0.156215 0.223221 11.00000 -1.20000
H16B  2 0.567412 0.233926 0.331295 11.00000 -1.20000
AFIX 0
C17 1 0.631246 0.389248 0.216695 11.00000 0.05244 0.07053 =
      0.06786 -0.02613 0.01621 -0.02017
AFIX 137
H17A  2 0.616317 0.413594 0.140228 11.00000 -1.50000
H17B  2 0.745131 0.356332 0.234426 11.00000 -1.50000
H17C  2 0.580993 0.484346 0.251718 11.00000 -1.50000
HKLF 4

REM  I       P-1       R = 0.08
REM R1 =  0.0571 for 1719 Fo > 4sig(Fo)  and  0.1190 for all 3069 data
REM 256 parameters refined using    1 restraints

END

WGHT    0.0516    0.0000
REM Highest difference peak  0.339,  deepest hole -0.201,  1-sigma level  0.045
Q1 1 0.1471  0.7066  0.5447  11.00000  0.05 0.34
Q2 1  -0.0212  0.6593  0.4053  11.00000  0.05 0.18
Q3 1  -0.5373  1.2670  0.6553  11.00000  0.05 0.16
Q4 1  -0.1430  0.6184  0.2362  11.00000  0.05 0.15
Q5 1 0.0265  0.6402  0.3192  11.00000  0.05 0.15
Q6 1 0.0009  0.6955  0.5629  11.00000  0.05 0.15
Q7 1 0.4818  0.0631  0.1440  11.00000  0.05 0.14
Q8 1 0.2723  0.4273  0.0587  11.00000  0.05 0.14
Q9 1 0.5580  0.5104  0.2073  11.00000  0.05 0.14
Q10 1 0.5490  0.1583  0.0347  11.00000  0.05 0.14
Q11 1 0.3807  0.3602  0.1010  11.00000  0.05 0.13
Q12 1 0.5852  0.0459  0.2817  11.00000  0.05 0.13
Q13 1  -0.4955  0.9636  0.5599  11.00000  0.05 0.12
Q14 1 0.4127  0.3755  0.1832  11.00000  0.05 0.12
Q15 1  -0.2426  0.8164  0.6588  11.00000  0.05 0.12
Q16 1 0.0780  0.5407  0.2416  11.00000  0.05 0.12
Q17 1 0.2534  0.5753  0.3762  11.00000  0.05 0.12
Q18 1 0.3375  0.3511  0.4735  11.00000  0.05 0.12
Q19 1 0.5576  0.1819  0.3562  11.00000  0.05 0.12
Q20 1 0.3711  0.6396  0.3191  11.00000  0.05 0.11

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