Accuracy

fe_2acacr   3378 Bis(acetylacetonateo) diaqua iron(III) (Geo)

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    #  Species Formula
  3368 Fe(CO)5 (FOJBOV)C5O5Fe
  3369 FeCp(CO)2(NO3) (CNOFEA) (Geo)C7H5NO5Fe
  3370 FeCp(CO)2(NO3) (CNOFEA)C7H5NO5Fe
  3371 Fe(II)(H2O)4(OH)2 (Geo)H10O6Fe
  3372 Fe(II)(H2O)5.OH (Geo)H11O6Fe
  3373 Fe(III)(H2O)6 (Geo)H12O6Fe
  3374 Fe(III)(Water)6 2TgH12O6Fe
  3375 Fe(II)(H2O)6, 2+ion (Geo)H12O6Fe
  3376 Fe(CO)3C2 (FCPENO) (Geo)C8H2O6Fe
  3377 Fe(CO)3C2 (FCPENO)C8H2O6Fe
  3378 Bis(acetylacetonateo) diaqua iron(III) (Geo) C10H18O6Fe
  3379 Fe(II)(Acac)3 anionC15H21O6Fe
  3380 Diaqua-bis(a-pyridinecarboxylato)-iron(ii) (TUBWES) (Geo)C12H12N2O6Fe
  3381 Diaqua-bis(pyrazine-carboxylato)-iron(II) (Geo)C10H10N4O6Fe
  3382 Iron(III) EDTA (Geo)C10H12N2O8Fe
  3383 Iron(III) EDTAC10H12N2O8Fe
  3384 Aqua-(ethylenediaminetriacetatoacetic_acid-N,N',O,O',O'')-iron(iii) (EDTAFE10) (Geo)C10H15N2O9Fe
  3385 Fe(III)(Ox)3C6O12Fe
  3386 Fe(III)(Ox)3 (Geo)C6O12Fe
  3387 H3Fe(III)(Ox)3C6H3O12Fe
  3388 H3Fe(III)(Ox)3 (Geo)C6H3O12Fe


REF: M. V. Tsodikov, et. al., Izv. Akad. Kauk, SSSR, Ser. Khim., 1454 (1995).
  
 SYMMETRY GNORM=0.1 UHF PM7
Bis(acetylacetonateo) diaqua iron(III)
 <Fe-O> <Fe-O> <O-Fe-O> <> <Fe-OH2> GR=TMV1995
 
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.03400000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.04100000 +1   88.4000000 +1    0.0000000 +0     1     2     0
  O     2.03400000 +0   89.6241866 +1  180.0000000 +0     1     3     2
  O     2.04100000 +0   89.6241866 +0  180.0000000 +0     1     2     3
  O     2.21300000 +1   73.6899277 +1 -107.0228155 +1     1     2     3
  O     2.40991397 +1  108.0204636 +1   70.0349781 +1     1     2     3
  C     1.25946945 +1  127.0861733 +1   -7.8980581 +1     2     1     3
  C     1.39515023 +1  125.6878543 +1   12.0472083 +1     8     2     1
  C     1.25931279 +1  127.1459111 +1   -1.6409641 +1     3     1     2
  C     1.50045424 +1  113.6964385 +1 -170.1226712 +1     8     2     1
  C     1.50068034 +1  113.6911412 +1 -174.0300581 +1    10     3     1
  H     1.08564394 +1  117.5613013 +1  174.8271258 +1     9     8     2
  H     1.09963742 +1  110.7460867 +1  119.4488838 +1    11     8     2
  H     1.09753384 +1  111.5591705 +1 -120.5424118 +1    11     8     2
  H     1.10216673 +1  111.4111356 +1    0.1407095 +1    11     8     2
  H     1.09914421 +1  110.9438311 +1  121.8943359 +1    12    10     3
  H     1.10211935 +1  111.4230598 +1    2.3246222 +1    12    10     3
  H     1.09801475 +1  111.3620944 +1 -118.1263242 +1    12    10     3
  H     0.97258255 +1   98.0104951 +1  -77.8601995 +1     7     1     2
  H     0.97239712 +1   98.7265231 +1  176.8094751 +1     7     1     2
  C     1.26282423 +1  123.6742497 +1 -176.2930507 +1     4     1     3
  C     1.39564203 +1  126.2674553 +1   -8.7675868 +1    22     4     1
  C     1.26119021 +1  123.4573956 +1 -174.8460181 +1     5     1     2
  H     0.98083475 +1  108.5399575 +1 -100.0497575 +1     6     1     2
  H     0.98042986 +1  108.4819239 +1   11.6821810 +1     6     1     2
  C     1.50113118 +1  113.6482042 +1  171.9812513 +1    24     5     1
  H     1.09953919 +1  110.7739877 +1 -118.9878257 +1    27    24     5
  H     1.10203950 +1  111.3984388 +1    0.3137512 +1    27    24     5
  H     1.09744045 +1  111.5917381 +1  120.9718212 +1    27    24     5
  H     1.08835841 +1  116.4855598 +1 -174.5925373 +1    23    22     4
  C     1.50101630 +1  113.5272722 +1  173.1154301 +1    22     4     1
  H     1.09902472 +1  111.0076645 +1 -122.6475324 +1    32    22     4
  H     1.09798661 +1  111.3775128 +1  117.3094830 +1    32    22     4
  H     1.10213186 +1  111.3914997 +1   -3.0635224 +1    32    22     4
 
   2  1    4
   3  1    5
   4  2    5