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ljmmarise

至尊木虫 (著名写手)

应助: 78 (初中生)
金币: 13344
散金: 33
红花: 16
帖子: 1640
在线: 575.6小时
虫号: 177785
注册: 2006-02-06
性别: GG
专业: 配位化学

[交流] 乙醇溶剂分子无序的精修求助

小弟最近投了篇ACTA,其他没有什么大问题,就是一个要求,精修乙醇溶剂分子的无序,我不知道怎么解结构,更何况无序的精修呢,麻烦高手帮我在下面的ins文件中加上什么命令,谢谢.

TITL A in P-1
CELL 0.71073 8.4529  10.9750  11.2959  82.225  76.716  86.754
ZERR 2.00 0.0008 0.0011 0.0011 0.001 0.001 0.001
LATT 1
SFAC C  H  N  O  S  Cu
UNIT 40 42 6 10 2 2
OMIT  -3.00  51.00
L.S. 2
ACTA
BOND $H
FMAP 2
PLAN 5
SIZE 0.304 0.403 0.171
htab c12 o2_$2
htab c9 o1
htab c7 o4_$1
eqiv $2 1-x, 1-y, -z
eqiv $1 -x, -y, -z
HTAB O5 O1
CONF
WGHT  0.053200  0.614000
FVAR  0.582350
TEMP 18
MOLE 1
Cu1 6 0.212552  0.253881  0.220605 11.000000  0.032490  0.027050 =
         0.050310 -0.009130  0.001220 -0.002380
S1    5 0.234917  0.159971 -0.050748 11.000000  0.038930  0.029650 =
         0.035930 -0.006380 -0.004380 -0.004080
O1    4 0.020038  0.262923  0.345174 11.000000  0.043430  0.038070 =
         0.055040 -0.013720  0.008170 -0.007330
O2    4 0.234564  0.278851 -0.004749 11.000000  0.053220  0.029340 =
         0.047590 -0.007980 -0.006140 -0.006220
O3    4 0.375254  0.139160 -0.147511 11.000000  0.066300  0.052270 =
         0.048800 -0.011700  0.013850 -0.003430
O4    4 0.080445  0.135946 -0.076177 11.000000  0.057840  0.047990 =
         0.068850 -0.005730 -0.031620 -0.006500
O5    4 0.117293  0.384884  0.523227 11.000000  0.189500  0.278890 =
         0.141280 -0.083990 -0.024040 -0.044300
AFIX 147
H5    2 0.100773  0.350981  0.466972 11.000000 -1.500000
AFIX 0
N4    3 0.169885  0.089279  0.190870 11.000000  0.039120  0.028940 =
         0.034820 -0.005760 -0.007900  0.001070
N5    3 0.236737  0.434377  0.206787 11.000000  0.034210  0.030110 =
         0.047530 -0.009500 -0.003780  0.000200
N6    3 0.462799  0.260431  0.185218 11.000000  0.033830  0.033800 =
         0.038920 -0.007020 -0.008010  0.000690
C1    1  -0.078281  0.172799  0.399731 11.000000  0.032470  0.047300 =
         0.040770 -0.003620 -0.005740 -0.003500
C2    1  -0.205736  0.194576  0.500329 11.000000  0.044250  0.061030 =
         0.053220 -0.010990  0.002680 -0.001370
AFIX 43
H2    2  -0.217085  0.271583  0.527471 11.000000 -1.200000
AFIX 0
C3    1  -0.313524  0.104819  0.559202 11.000000  0.038260  0.084100 =
         0.049840  0.001490  0.002180 -0.005190
AFIX 43
H3    2  -0.395990  0.121850  0.625499 11.000000 -1.200000
AFIX 0
C4    1  -0.300673 -0.010960  0.520813 11.000000  0.042050  0.078640 =
         0.055150  0.013880 -0.008420 -0.021680
AFIX 43
H4    2  -0.373767 -0.071391  0.561230 11.000000 -1.200000
AFIX 0
C5    1  -0.180260 -0.035200  0.423596 11.000000  0.048380  0.051570 =
         0.053300  0.004710 -0.016720 -0.016720
AFIX 43
H5A 2  -0.173097 -0.112498  0.397389 11.000000 -1.200000
AFIX 0
C6    1  -0.065113  0.054268  0.360962 11.000000  0.033790  0.041530 =
         0.038390  0.000760 -0.011510 -0.007110
C7    1 0.051123  0.022750  0.255823 11.000000  0.044070  0.030090 =
         0.041950 -0.002580 -0.017020 -0.004190
AFIX 43
H7    2 0.040637 -0.053391  0.231332 11.000000 -1.200000
AFIX 0
C8    1 0.260438  0.047987  0.076811 11.000000  0.045550  0.032320 =
         0.040640 -0.009090 -0.008800  0.006450
AFIX 23
H8A 2 0.221280 -0.030905  0.067872 11.000000 -1.200000
H8B 2 0.374818  0.037887  0.078045 11.000000 -1.200000
AFIX 0
C9    1 0.112438  0.516449  0.224144 11.000000  0.038190  0.037310 =
         0.068230 -0.011560 -0.004630  0.002990
AFIX 43
H9    2 0.006650  0.488354  0.245232 11.000000 -1.200000
AFIX 0
C10 1 0.136701  0.641572  0.211656 11.000000  0.058320  0.034780 =
         0.069490 -0.010780 -0.012360  0.012820
AFIX 43
H10 2 0.048695  0.696902  0.223275 11.000000 -1.200000
AFIX 0
C11 1 0.292689  0.682463  0.181870 11.000000  0.067800  0.027740 =
         0.060080 -0.002890 -0.013410 -0.004290
AFIX 43
H11 2 0.311559  0.766081  0.174798 11.000000 -1.200000
AFIX 0
C12 1 0.421981  0.599153  0.162350 11.000000  0.049300  0.034930 =
         0.048310 -0.002580 -0.008830 -0.010010
AFIX 43
H12 2 0.528356  0.626043  0.140764 11.000000 -1.200000
AFIX 0
C13 1 0.390582  0.474913  0.175455 11.000000  0.037120  0.032910 =
         0.033300 -0.005160 -0.005880 -0.004650
C14 1 0.518344  0.376471  0.160116 11.000000  0.033980  0.036800 =
         0.033610 -0.007640 -0.007730 -0.003030
C15 1 0.683793  0.400100  0.123812 11.000000  0.036630  0.050850 =
         0.049120 -0.011330 -0.006200 -0.008800
AFIX 43
H15 2 0.719603  0.480502  0.107730 11.000000 -1.200000
AFIX 0
C16 1 0.794227  0.301662  0.112055 11.000000  0.030580  0.072260 =
         0.056000 -0.018940 -0.010120 -0.000220
AFIX 43
H16 2 0.905093  0.315288  0.085656 11.000000 -1.200000
AFIX 0
C17 1 0.737965  0.183519  0.139891 11.000000  0.039850  0.057720 =
         0.050790 -0.017400 -0.018450  0.013990
AFIX 43
H17 2 0.810425  0.116452  0.133873 11.000000 -1.200000
AFIX 0
C18 1 0.572617  0.165965  0.176837 11.000000  0.040670  0.038240 =
         0.045530 -0.009570 -0.013710  0.007270
AFIX 43
H18 2 0.535439  0.085999  0.196718 11.000000 -1.200000
AFIX 0
C19 1 0.292073  0.394865  0.510252 11.000000  0.196790  0.425320 =
         0.154920 -0.021330 -0.007570 -0.184950
AFIX 23
H19A 2 0.348181  0.327789  0.468500 11.000000 -1.200000
H19B 2 0.327576  0.471357  0.459709 11.000000 -1.200000
AFIX 0
C20 1 0.335236  0.391667  0.622720 11.000000  0.224220  0.343800 =
         0.254740 -0.106060 -0.178650  0.040830
AFIX 137
H20A 2 0.260774  0.443055  0.673229 11.000000 -1.500000
H20B 2 0.443522  0.421078  0.609367 11.000000 -1.500000
H20C 2 0.331104  0.308669  0.662925 11.000000 -1.500000
AFIX 0
Q1    1 0.239800  0.320500  0.682200 11.000000  0.050000    0.41
Q2    1 0.251600  0.101900  0.020200 11.000000  0.050000    0.34
Q3    1 0.270800  0.365800  0.711300 11.000000  0.050000    0.33
Q4    1 0.448800  0.513200  0.468900 11.000000  0.050000    0.26
Q5    1 0.528700  0.494600  0.510600 11.000000  0.050000    0.26
HKLF 4
END

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