正己烷溶剂分子加氢总是出问题,求大佬指点一二,下面是ins文件
TITL a in P2(1)/n
CELL 0.71073 13.5675 17.0941 16.6948 90 91.593 90
ZERR 29 0.0009 0.0011 0.0011 0 0.002 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O P Cl Cu
UNIT 160 172 12 16 8 4 4
DFIX 1.39 0.01 C39 C60
DFIX 1.66 0.02 C39 C61
acta
L.S. 4
PLAN 20
BOND
fmap 2
REM <olex2.extras>
REM <HklSrc "%.\\a.hkl">
REM </olex2.extras>
WGHT 0.0656 3.7443
FVAR 0.12607
CU1 7 0.883391 0.063568 0.072135 11.00000 0.03841 0.02935 =
0.03074 -0.00350 0.00166 -0.00098
P1 5 0.839179 -0.058620 0.036543 11.00000 0.03594 0.03015 =
0.02861 -0.00340 0.00384 -0.00426
P3 5 0.988888 0.156417 0.033934 11.00000 0.03808 0.02656 =
0.02436 -0.00181 0.00033 -0.00073
N1 3 0.842095 0.076599 0.191134 11.00000 0.04382 0.03976 =
0.02881 -0.00185 0.00178 0.00207
N2 3 0.741446 0.121322 0.058888 11.00000 0.04003 0.03749 =
0.04262 -0.00306 -0.00272 0.00376
N3 3 0.882012 0.066986 0.265394 11.00000 0.04944 0.04159 =
0.02953 0.00036 0.00182 0.00275
AFIX 43
H3A 2 0.932080 0.037535 0.276004 11.00000 -1.20000
AFIX 0
C36 1 0.780078 -0.065847 -0.062363 11.00000 0.03902 0.04226 =
0.03172 -0.00693 -0.00131 0.00013
C35 1 0.741694 -0.085764 0.104616 11.00000 0.04582 0.03936 =
0.04228 -0.01051 0.01038 -0.01167
C34 1 1.059877 0.208482 0.111194 11.00000 0.03405 0.03766 =
0.03316 -0.00900 -0.00154 -0.00263
C33 1 0.911517 0.235537 -0.006154 11.00000 0.04362 0.02870 =
0.03956 0.00306 0.00112 0.00174
C32 1 0.645944 -0.060293 0.090887 11.00000 0.04704 0.07696 =
0.06340 -0.01380 0.01167 -0.01043
AFIX 43
H32A 2 0.629040 -0.034027 0.043695 11.00000 -1.20000
AFIX 0
C31 1 0.922943 -0.143268 0.046380 11.00000 0.04588
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可以再解释清楚一点吗?还没添加过这么难的命令,不知道该怎么弄,万分感谢
谢谢
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