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marise

木虫 (小有名气)

应助: 17 (小学生)
金币: 2303.2
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虫号: 434856
注册: 2007-08-19
性别: MM
专业: 英语翻译

[交流] 审稿意见“关于氢固定问题”的求助

????
??????????????Thank you for the new data, but the Ngt/Nparameter is not changed. U(H) should not refines but fixed.??

?????ins??????????????????????????????????????????????ins??????????????????U(H) should not refines but fixed??????????????????????????лл??

TITL 123 in P2(1)
CELL 0.71073 8.8816  17.4195  11.3624  90.000 100.765  90.000
ZERR 1.00 0.0013 0.0024 0.0017 0.000 0.003 0.000
LATT -1
SYMM -X, 0.5+Y, -Z
SFAC C  H  N  O
UNIT 76  74  16  9
OMIT -3 50.1
L.S. 4
ACTA
BOND $h
FMAP 2
PLAN 20
conf
htab
merg 4
size 0.32 0.26 0.22
htab O5 O4_$3
eqiv $3 -x+1, y+1/2, -z+2
htab N6 N1_$2
eqiv $2 x, y, z+1
htab N2 N5_$1
eqiv $1 x, y, z-1
DFIX 0.850 0.001 O5 H39 O5 H40
DFIX 1.35 0.02 H39 H40
WGHT 0.087700 0.001000
FVAR 0.468040
TEMP 0
MOLE 1
N1    3 1.156986 0.092260 0.612643  11.000000 0.053400 =
         0.047540 0.045000 0.000590 0.012570 0.012920
N2    3 0.719241 0.152290 0.104720  11.000000 0.068730 =
         0.062380 0.043630 0.005350 0.018210  -0.004090
AFIX 43
H2    2 0.721430 0.146038 0.029980  11.000000  -1.200000
AFIX 0N3    3 0.643392 0.100704 0.163384  11.000000 0.050750 =
         0.060950 0.041420 0.000290 0.008380  -0.000100
N4    3 0.330555  -0.125248 0.254509  11.000000 0.085120 =
         0.072760 0.089780 0.009540 0.020850  -0.008420
N5    3 0.650226 0.113983 0.835700  11.000000 0.051600 =
         0.050640 0.044870 0.000100 0.004200  -0.006390
N6    3 1.093049 0.073585 1.351013  11.000000 0.069600 =
         0.050410 0.036400 0.002760 0.018280  -0.004670
AFIX 43
H6    2 1.091103 0.081070 1.425527  11.000000  -1.200000
AFIX 0
N7    3 1.168928 0.124720 1.291459  11.000000 0.057400 =
         0.041990 0.044280 0.003640 0.012370  -0.001160
N8    3 1.477771 0.352245 1.194212  11.000000 0.068320 =
         0.058950 0.076270 0.007340 0.016000  -0.008900
O1    4 0.979949 0.213940 0.536231  11.000000 0.066480 =
         0.046510 0.036250 0.002490 0.008500 0.013400
O2    4 0.852544 0.262593 0.112561  11.000000 0.109710 =
         0.071910 0.055290 0.009860 0.032400  -0.019550
O3    4 0.830297  -0.003440 0.923637  11.000000 0.066030 =
         0.054220 0.033020 0.001950 0.007270 0.010780
O4    4 0.962402  -0.034809 1.351625  11.000000 0.110960 =
         0.059760 0.048410 0.001720 0.031930  -0.025280
O5    4 0.264534 0.339879 0.653516  10.500000 0.055990 =
         0.054230 0.101200  -0.019960 0.017730 0.002740
AFIX 3
H39 2 0.212440 0.380532 0.635373  10.500000  -1.500000
H40 2 0.279409 0.336267 0.729401  10.500000  -1.500000
AFIX 0
C1    1 1.007037 0.199797 0.656006  11.000000 0.057160 =
         0.036710 0.033890  -0.002680 0.007930  -0.003770
C2    1 0.946946 0.242136 0.738223  11.000000 0.063280 =
         0.041280 0.046170  -0.009490 0.017540  -0.002950
AFIX 43
H1    2 0.883769 0.283867 0.713109  11.000000  -1.200000
AFIX 0
C3    1 0.980803 0.222472 0.859929  11.000000 0.073150 =
         0.054080 0.044610  -0.013390 0.020360  -0.004950
AFIX 43
H3    2 0.939173 0.251524 0.914625  11.000000  -1.200000
AFIX 0C4    1 1.071468 0.162982 0.899359  11.000000 0.066740 =
         0.070360 0.031150  -0.005100 0.001640  -0.019370
AFIX 43
H4    2 1.092433 0.151744 0.980799  11.000000  -1.200000
AFIX 0
C5    1 1.136166 0.116745 0.818764  11.000000 0.047820 =
         0.050110 0.041990  -0.000720 0.001920 0.000320
C6    1 1.229710 0.053097 0.853684  11.000000 0.057930 =
         0.073710 0.037180 0.008720  -0.003570 0.003430
AFIX 43
H5    2 1.253537 0.039261 0.934069  11.000000  -1.200000
AFIX 0
C7    1 1.285306 0.011846 0.771470  11.000000 0.062780 =
         0.070850 0.061080 0.012390 0.002990 0.019340
AFIX 43
H7    2 1.349232  -0.029990 0.794057  11.000000  -1.200000
AFIX 0C8    1 1.244602 0.033400 0.650681  11.000000 0.068700 =
         0.057750 0.059960  -0.000840 0.017240 0.016030
AFIX 43
H8    2 1.282135 0.004094 0.594113  11.000000  -1.200000
AFIX 0
C9    1 1.101681 0.135252 0.695027  11.000000 0.045360 =
         0.037290 0.034310  -0.000890 0.005940  -0.000640
C10 1 0.891526 0.280974 0.495028  11.000000 0.061220 =
         0.038480 0.051770  -0.002690 0.005560 0.002720
AFIX 23
H10A 2 0.941837 0.326709 0.532022  11.000000  -1.200000
H10B 2 0.790450 0.277599 0.515439  11.000000  -1.200000
AFIX 0
C11 1 0.878869 0.284376 0.359629  11.000000 0.065130 =
         0.049150 0.046990 0.006250 0.010080 0.001250
AFIX 23
H11A 2 0.827211 0.331434 0.329514  11.000000  -1.200000
H11B 2 0.980870 0.285247 0.340595  11.000000  -1.200000
AFIX 0
C12 1 0.791846 0.216796 0.298571  11.000000 0.063150 =
         0.050550 0.036790 0.007730 0.008360 0.003510
AFIX 23
H12A 2 0.686826 0.219153 0.311008  11.000000  -1.200000
H12B 2 0.837070 0.169885 0.335334  11.000000  -1.200000
AFIX 0
C13 1 0.791525 0.213801 0.165359  11.000000 0.056550 =
         0.054330 0.046240 0.006960 0.010550 0.002470
C14 1 0.581587 0.043900 0.102265  11.000000 0.060210 =
         0.058520 0.040100 0.001750 0.012900 0.009240
AFIX 43
H14 2 0.591584 0.038905 0.022597  11.000000  -1.200000
AFIX 0
C15 1 0.495859  -0.013065 0.155300  11.000000 0.047050 =
         0.049510 0.049350 0.003870 0.003930 0.002930
C16 1 0.434935  -0.076660 0.089813  11.000000 0.066630 =
         0.048260 0.062570  -0.006870 0.009350 0.008580
AFIX 43
H16 2 0.448916  -0.083385 0.011371  11.000000  -1.200000
AFIX 0
C17 1 0.353293  -0.129843 0.142514  11.000000 0.077330 =
         0.051740 0.093520  -0.005190 0.004990  -0.003590
AFIX 43
H17 2 0.311547  -0.171558 0.096648  11.000000  -1.200000
AFIX 0
C18 1 0.389265  -0.064604 0.315110  11.000000 0.076970 =
         0.083070 0.068090 0.004870 0.018210 0.007210
AFIX 43
H18 2 0.375396  -0.060128 0.393948  11.000000  -1.200000
AFIX 0C19 1 0.469989  -0.006979 0.270811  11.000000 0.070350 =
         0.059070 0.046550 0.003560 0.008270  -0.004010
AFIX 43
H19 2 0.506179 0.035120 0.318065  11.000000  -1.200000
AFIX 0C20 1 0.810758 0.006292 0.803563  11.000000 0.049960 =
         0.048000 0.033070  -0.004060 0.004160  -0.005940
C21 1 0.873998  -0.039219 0.727529  11.000000 0.063230 =
         0.063890 0.039790  -0.011610 0.009190  -0.002830
AFIX 43
H21 2 0.934732  -0.080779 0.757948  11.000000  -1.200000
AFIX 0
C22 1 0.848233  -0.023885 0.604120  11.000000 0.072660 =
         0.074790 0.052290  -0.019610 0.023680  -0.017290
AFIX 43
H22 2 0.894328  -0.054469 0.553860  11.000000  -1.200000
AFIX 0C23 1 0.756470 0.035296 0.557513  11.000000 0.073910 =
         0.085660 0.036910  -0.006470 0.011920  -0.023690
AFIX 43
H23 2 0.739154 0.044235 0.475395  11.000000  -1.200000
AFIX 0C24 1 0.687199 0.083298 0.631776  11.000000 0.052200 =
         0.062350 0.036290 0.004650 0.003590  -0.020670
C25 1 0.590774 0.143625 0.588153  11.000000 0.071220 =
         0.079840 0.053080 0.015590  -0.004020  -0.018490
AFIX 43
H25 2 0.570406 0.154251 0.506507  11.000000  -1.200000
AFIX 0C26 1 0.524670 0.188137 0.666161  11.000000 0.064500 =
         0.066380 0.069010 0.021530  -0.010250  -0.006200
AFIX 43
H26 2 0.458501 0.228280 0.638337  11.000000  -1.200000
AFIX 0
C27 1 0.561615 0.170202 0.789223  11.000000 0.068210 =
         0.060470 0.068820 0.006360 0.011850 0.008000
AFIX 43
H27 2 0.519344 0.200974 0.841531  11.000000  -1.200000
AFIX 0C28 1 0.713224 0.068485 0.757147  11.000000 0.046880 =
         0.054520 0.036540  -0.006190 0.007890  -0.013950
C29 1 0.921592  -0.068612 0.972634  11.000000 0.066360 =
         0.040020 0.047140  -0.002940 0.004170  -0.000130
AFIX 23
H29A 2 1.023014  -0.065836 0.952742  11.000000  -1.200000
H29B 2 0.873399  -0.116114 0.940803  11.000000  -1.200000
AFIX 0C30 1 0.931852  -0.065059 1.107899  11.000000 0.059240 =
         0.035190 0.044570 0.008490 0.004770 0.003680
AFIX 23
H30A 2 0.829228  -0.064733 1.125737  11.000000  -1.200000
H30B 2 0.983890  -0.110570 1.144184  11.000000  -1.200000
AFIX 0C31 1 1.017577 0.005911 1.162125  11.000000 0.057650 =
         0.043960 0.039240 0.007660 0.008370  -0.003970
AFIX 23
H31A 2 1.121745 0.004278 1.147617  11.000000  -1.200000
H31B 2 0.968484 0.051299 1.122942  11.000000  -1.200000
AFIX 0C32 1 1.021390 0.011786 1.295187  11.000000 0.063540 =
         0.045190 0.039970 0.000970 0.014180  -0.001280
C33 1 1.232509 0.181346 1.352725  11.000000 0.054560 =
         0.054950 0.044180  -0.000920 0.004510  -0.001370
AFIX 43
H33 2 1.225366 0.186015 1.433032  11.000000  -1.200000
AFIX 0C34 1 1.316352 0.238767 1.297177  11.000000 0.046930 =
         0.038900 0.048900  -0.000530 0.010690 0.003870
C35 1 1.341231 0.232692 1.180583  11.000000 0.060280 =
         0.053950 0.058390  -0.009010 0.007390  -0.010840
AFIX 43
H35 2 1.304725 0.190321 1.134097  11.000000  -1.200000
AFIX 0C36 1 1.420179 0.289642 1.133982  11.000000 0.078710 =
         0.079920 0.058590 0.003500 0.023200  -0.016160
AFIX 43
H36 2 1.434416 0.284221 1.055372  11.000000  -1.200000
AFIX 0C37 1 1.451589 0.356726 1.304517  11.000000 0.071190 =
         0.050570 0.075940  -0.008530 0.005530  -0.005700
AFIX 43
H37 2 1.488103 0.400005 1.348715  11.000000  -1.200000
AFIX 0C38 1 1.375585 0.303435 1.359635  11.000000 0.061750 =
         0.060680 0.057420 0.001620 0.012370  -0.001110
AFIX 43
H38 2 1.363821 0.310627 1.438516  11.000000  -1.200000
AFIX HKLF 4
REM  123 in P2(1)
REM R1=  0.0614 for 2623 Fo > 4sig(Fo)  and  0.1106 for all 4375 data
REM 460 parameters refined using    4 restraints
END
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[ Last edited by marise on 2008-10-12 at 17:26 ]

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