Accuracy

FeS4C2 (CIBGAV10) r   3410 FeS4C2 (CIBGAV10) (Geo)

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    #  Species Formula
  3400 Fe(CO)4(PEt3)C10H15O4PFe
  3401 FeSSFe
  3402 FeCpS(CO)2 (CEYTFE) (Geo)C9H10O2SFe
  3403 FeCpS(CO)2 (CEYTFE)C9H10O2SFe
  3404 Dicarbonyl ethylenediamine bis(phenylthiolato) iron (Geo)C16H18N2O2S2Fe
  3405 bis(beta-dimethylcysteinyl)-iron (LERJIB) (Geo)C10H18N2O4S2Fe
  3406 FeP4S2 (JIYFAY) (Geo)C12H34P4S2Fe
  3407 tris(N-Methylformothiohydroxamato)-iron(iii) (TFORHI10) (Geo)C6H12N3O3S3Fe
  3408 Tris(N,N-dimethylthiocarbamato)-iron(III) (Geo)C9H18N3O3S3Fe
  3409 tris(2-Mercaptopyridine N-oxide)-iron(iii) (PEDKEO) (Geo)C15H12N3O3S3Fe
  3410 FeS4C2 (CIBGAV10) (Geo) C12H14O2S4Fe
  3411 FeS4C2 (CIBGAV10)C12H14O2S4Fe
  3412 Diisothiocyanato-bisthiazoline iron(II) (Geo)C14H16N6S6Fe
  3413 Iron(I) chloride (Geo)ClFe
  3414 Iron(I) chlorideClFe
  3415 Fe(II)(H2O)5.ClH10O5ClFe
  3416 Fe(II)(H2O)5.Cl (Geo)H10O5ClFe
  3417 Aqua-chloro-bis(a-picolinato-N,O)-iron(iii)_(ACPICF) (Geo)C12H10N2O5ClFe
  3418 FeCl2Cl2Fe
  3419 FeCl2 (Geo)Cl2Fe
  3420 Iron(VI) dichloride dioxideO2Cl2Fe


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 UHF TRIPLET PM7
FeS4C2 (CIBGAV10)
 <Fe-S> <> <S-Fe-S> <><><> <><><> <Fe-C><C-Fe-S><> <><><> <C-O> GR=CCDC
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.31313800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.27099621 +1   97.0566490 +1    0.0000000 +0     1     2     0
  S     2.35022805 +1   90.1034526 +1   93.8747827 +1     1     2     3
  S     2.29537605 +1   90.1449672 +1 -170.6592342 +1     1     4     2
  C     1.79748400 +1   88.1375280 +1  179.3566122 +1     1     2     4
  C     1.83929037 +1   83.3190955 +1  -92.1770075 +1     1     2     6
  O     1.16514500 +1  126.1938012 +1  179.1028497 +1     6     2     1
  O     1.14364795 +1  124.4027079 +1 -179.2763179 +1     7     2     1
  C     2.69860779 +1  131.7263221 +1   63.7915056 +1     3     1     2
  C     1.48715530 +1   36.4957958 +1  -35.9829631 +1    10     3     1
  C     1.38798382 +1  119.4443627 +1 -176.5839300 +1    11    10     3
  C     1.38543109 +1  134.1211515 +1  177.3749713 +1    12    11    10
  C     1.48704557 +1  119.4617903 +1 -177.1294197 +1    13    12    11
  C     2.70460561 +1  131.5968045 +1 -157.6189269 +1     5     1     7
  C     1.48375557 +1   36.1012951 +1   49.4673487 +1    15     5     1
  C     1.36597752 +1  119.7607566 +1  178.0025672 +1    16    15     5
  C     1.41159474 +1  129.5087270 +1 -175.9998548 +1    17    16    15
  C     1.48774511 +1  116.0756115 +1  160.0888555 +1    18    17    16
  H     1.10970159 +1  102.3268755 +1 -107.5155274 +1    15     5    16
  H     1.10022879 +1  145.1967941 +1  145.3677370 +1    15     5    20
  H     1.10394235 +1   83.6119441 +1  109.7478422 +1    15     5    21
  H     1.10359847 +1  116.1594374 +1  176.5283339 +1    17    16    18
  H     1.10695214 +1  110.7980617 +1   72.4054433 +1    19    18    17
  H     1.10405952 +1  114.8280846 +1  119.8586775 +1    19    18    24
  H     1.10368735 +1  112.0309180 +1  121.3845942 +1    19    18    25
  H     1.10517776 +1   91.2418515 +1 -126.1164636 +1    10     3    11
  H     1.09957075 +1  149.5148284 +1  125.9792434 +1    10     3    27
  H     1.10112438 +1   91.4043362 +1  127.4028437 +1    10     3    28
  H     1.11150272 +1  112.8861809 +1 -178.5112515 +1    12    11    13
  H     1.09948690 +1  113.0104659 +1   -4.2118636 +1    14    13    12
  H     1.10285538 +1  112.1825837 +1 -120.1530331 +1    14    13    31
  H     1.10392789 +1  111.8132385 +1 -119.9144453 +1    14    13    32