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會(huì)是水分子嗎？

TITL a in P2(1)/c
CELL 0.71073  12.0248  15.0860  12.3946  90.000 112.402  90.000
ZERR 2.00 0.0024 0.0030 0.0025 0.000 0.030 0.000
LATT  1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H N O
UNIT 88 112 12 14
L.S. 20
BOND $H
FMAP 2
PLAN 20
OMIT -4 50
ACTA
CONF
WGHT 0.091700 0.770200
FVAR    0.11636
O1W 4 0.459227 -0.004059 0.944231 10.50000 0.09232 0.14797 =
      0.09791 0.00303 0.06476 -0.01028
AFIX 3
H1W1  2 0.546517 -0.015059 0.978781 11.00000 -1.50000
AFIX 0
O1 4 0.198369 0.686650 0.698327 11.00000 0.09127 0.05644 =
      0.10784 0.00641 0.07214 0.01221
O2 4 0.416955 0.651242 0.573015 11.00000 0.12194 0.08274 =
      0.16095 0.00614 0.10903 0.00809
AFIX 3
H1O2  2 0.405785 0.619563 0.513065 11.00000 -1.50000
AFIX 0
O3 4 0.378213 -0.087927 0.576819 11.00000 0.10218 0.05699 =
      0.09269 0.00589 0.04870 0.00369
N1 3 -0.067936 0.744718 0.870045 11.00000 0.06444 0.07678 =
      0.10121 -0.00813 0.05274 0.00107
N2 3 0.296945 0.468460 0.547700 11.00000 0.07867 0.06042 =
      0.07506 -0.00397 0.04248 0.00403
N3 3 0.284701 0.276838 0.562030 11.00000 0.05681 0.05894 =
      0.05940 -0.00236 0.02858 -0.00146
C1 1 0.062836 0.725696 0.783750 11.00000 0.05256 0.05763 =
      0.07400 -0.00386 0.03385 0.00100
C2 1 0.042767 0.642446 0.828130 11.00000 0.06278 0.06056 =
      0.09259 -0.00213 0.04251 0.00234
AFIX  43
H2A 2 0.077841 0.588444 0.823209 11.00000 -1.20000
AFIX 0
C3 1 -0.037378 0.657513 0.878819 11.00000 0.06890 0.07112 =
      0.09696 0.00055 0.04628 -0.00570
AFIX  43
H3A 2 -0.067129 0.614456 0.914418 11.00000 -1.20000
AFIX 0
C4 1 -0.008467 0.789258 0.810630 11.00000 0.05046 0.06990 =
      0.07304 -0.00905 0.02976 0.00112
C5 1 -0.010278 0.877803 0.778900 11.00000 0.06227 0.06072 =
      0.08932 -0.01082 0.03563 0.01023
AFIX  43
H5A 2 -0.057489 0.919174 0.797515 11.00000 -1.20000
AFIX 0
C6 1 0.060116 0.901647 0.719234 11.00000 0.07864 0.05734 =
      0.09197 -0.00259 0.04117 0.00860
AFIX  43
H6A 2 0.060166 0.960523 0.697012 11.00000 -1.20000
AFIX 0
C7 1 0.132080 0.840681 0.690394 11.00000 0.07658 0.05942 =
      0.08602 -0.00033 0.04842 0.00587
AFIX  43
H7A 2 0.179381 0.859253 0.650271 11.00000 -1.20000
AFIX 0
C8 1 0.132531 0.752731 0.721821 11.00000 0.06079 0.05645 =
      0.07650 -0.00333 0.03867 0.00857
C9 1 0.267286 0.708363 0.631296 11.00000 0.08197 0.05754 =
      0.09444 0.00247 0.06086 0.00571
AFIX  23
H9A 2 0.323920 0.755300 0.668980 11.00000 -1.20000
H9B 2 0.215140 0.728450 0.554230 11.00000 -1.20000
AFIX 0
C10 1 0.333537 0.625590 0.622174 11.00000 0.08502 0.06395 =
      0.09986 -0.00075 0.06414 0.00378
AFIX  13
H10A  2 0.377712 0.602406 0.700839 11.00000 -1.20000
AFIX 0
C11 1 0.245403 0.556719 0.552382 11.00000 0.08027 0.07506 =
      0.09109 -0.00950 0.03548 0.01171
AFIX  23
H11A  2 0.184213 0.549832 0.584913 11.00000 -1.20000
H11B  2 0.205873 0.578438 0.473201 11.00000 -1.20000
AFIX 0
C12 1 0.206262 0.415248 0.459060 11.00000 0.08611 0.06760 =
      0.08078 -0.00416 0.02457 0.00725
AFIX  23
H12A  2 0.183889 0.444519 0.384060 11.00000 -1.20000
H12B  2 0.135010 0.411675 0.477673 11.00000 -1.20000
AFIX 0
C13 1 0.249005 0.323117 0.449776 11.00000 0.08394 0.06515 =
      0.06141 0.00066 0.02756 0.00402
AFIX  23
H13A  2 0.185164 0.290340 0.390757 11.00000 -1.20000
H13B  2 0.316988 0.326036 0.425985 11.00000 -1.20000
AFIX 0
C14 1 0.379040 0.329078 0.650061 11.00000 0.06487 0.07012 =
      0.06669 -0.00197 0.02872 -0.00734
AFIX  23
H14A  2 0.448862 0.332705 0.629154 11.00000 -1.20000
H14B  2 0.403143 0.299913 0.725283 11.00000 -1.20000
AFIX 0
C15 1 0.334565 0.421015 0.658657 11.00000 0.07420 0.06998 =
      0.07374 -0.01071 0.04190 -0.00982
AFIX  23
H15A  2 0.267161 0.417149 0.683205 11.00000 -1.20000
H15B  2 0.398084 0.454126 0.717562 11.00000 -1.20000
AFIX 0
C16 1 0.309623 0.184140 0.560430 11.00000 0.05280 0.06027 =
      0.06468 0.00191 0.03440 -0.00025
C17 1 0.298051 0.137856 0.460557 11.00000 0.08000 0.06316 =
      0.05890 0.00224 0.03267 -0.00084
AFIX  43
H17A  2 0.276010 0.168412 0.390312 11.00000 -1.20000
AFIX 0
C18 1 0.318247 0.047259 0.461655 11.00000 0.08486 0.06455 =
      0.06751 -0.00391 0.03534 -0.00393
AFIX  43
H18A  2 0.309232 0.018114 0.392700 11.00000 -1.20000
AFIX 0
C19 1 0.351606 0.000305 0.564495 11.00000 0.06342 0.05813 =
      0.07644 0.00342 0.03541 -0.00080
C20 1 0.361139 0.045631 0.665007 11.00000 0.08020 0.07355 =
      0.06844 0.01386 0.04031 0.01028
AFIX  43
H20A  2 0.381862 0.014746 0.734889 11.00000 -1.20000
AFIX 0
C21 1 0.340654 0.134808 0.663276 11.00000 0.07759 0.07436 =
      0.06203 0.00348 0.03886 0.00889
AFIX  43
H21A  2 0.347502 0.163337 0.732039 11.00000 -1.20000
AFIX 0
C22 1 0.380820 -0.134250 0.477470 11.00000 0.08339 0.06421 =
      0.10528 -0.00532 0.04851 -0.00177
AFIX  33
H22A  2 0.400506 -0.195341 0.497331 11.00000 -1.50000
H22B  2 0.440376 -0.108159 0.453264 11.00000 -1.50000
H22C  2 0.303330 -0.130423 0.414960 11.00000 -1.50000
AFIX 0
H1N1  2 -0.119218 0.765565 0.893868 11.00000 0.10068

HKLF 4

REM  a in P2(1)/c
REM R1 =  0.0671 for 2587 Fo > 4sig(Fo)  and  0.0847 for all 3664 data
REM 266 parameters refined using    0 restraints

END

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4樓2014-05-30 21:51:08

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xja1830

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【答案】應(yīng)助回帖

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感謝參與，應(yīng)助指數(shù) +1
xwnail2003: 金幣+5, ★★★很有幫助 2014-05-30 22:28:57

初步判斷不是Cl也不是溶劑分子，而是普通的Q峰，刪掉之后squeeze檢查沒有空腔。

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