Accuracy

FeP4S2 (JIYFAY) r   3406 FeP4S2 (JIYFAY) (Geo)

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    #  Species Formula
  3396 Iron(VI) difluoride dioxideO2F2Fe
  3397 FeF3F3Fe
  3398 Fe(III)F6F6Fe
  3399 Fe(III)F6 d5 (Geo)F6Fe
  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


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 UHF ITRY=100 TRIPLET PULAY PM7
FeP4S2 (JIYFAY)
 <Fe-S> <Fe-P><P-Fe-S> GR=CCDC
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.35507800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  P     2.22769900 +1   89.4263520 +1    0.0000000 +0     1     2     0
  P     0.11897005 +1    0.1127636 +1    2.3254026 +1     0     0     0
  C     1.37003330 +1    3.1417250 +1   -0.9388189 +1     0     0     0
  C    -1.52144805 +1    3.1491219 +1   -0.5008891 +1     0     0     0
  C     0.30532783 +1    2.9355161 +1    1.8010125 +1     0     0     0
  C     0.78181893 +1    1.8563352 +1    2.7949868 +1     0     0     0
  C    -1.49478315 +1   -0.0156305 +1    3.2367378 +1     0     0     0
  C     1.26593822 +1   -1.0192081 +1    3.2630457 +1     0     0     0
  S    -2.28272576 +1   -0.0182655 +1   -0.0219990 +1     0     0     0
  P    -0.21187094 +1   -2.3294406 +1    0.0005519 +1     0     0     0
  P     0.00559773 +1   -0.1560678 +1   -2.3289987 +1     0     0     0
  C    -1.39619387 +1   -3.1380630 +1    1.1830747 +1     0     0     0
  C     1.34771494 +1   -3.3554908 +1    0.1696464 +1     0     0     0
  C    -0.90199749 +1   -2.8619693 +1   -1.7126129 +1     0     0     0
  C    -0.38182673 +1   -1.9787368 +1   -2.8678950 +1     0     0     0
  C     1.60319855 +1    0.1865163 +1   -3.2235818 +1     0     0     0
  C    -1.25774116 +1    0.8210653 +1   -3.2882123 +1     0     0     0
  H     1.25495191 +1    3.0480329 +1   -2.0395932 +1     0     0     0
  H     2.38470098 +1    2.7381658 +1   -0.6857157 +1     0     0     0
  H     1.38406745 +1    4.2271254 +1   -0.7073565 +1     0     0     0
  H    -1.79732702 +1    2.9599510 +1   -1.5631119 +1     0     0     0
  H    -2.40380564 +1    2.7859613 +1    0.0924256 +1     0     0     0
  H    -1.43563239 +1    4.2449183 +1   -0.3586911 +1     0     0     0
  H    -0.65116132 +1    3.4003243 +1    2.1549916 +1     0     0     0
  H     1.05735570 +1    3.7607474 +1    1.7629688 +1     0     0     0
  H     0.47282361 +1    2.1315782 +1    3.8327549 +1     0     0     0
  H     1.91005048 +1    1.8166309 +1    2.8015596 +1     0     0     0
  H    -2.22140807 +1    0.7583041 +1    2.8681828 +1     0     0     0
  H    -2.00335850 +1   -0.9914726 +1    3.0426128 +1     0     0     0
  H    -1.39503497 +1    0.1069315 +1    4.3348359 +1     0     0     0
  H     2.29852981 +1   -1.0074980 +1    2.8325307 +1     0     0     0
  H     1.36686203 +1   -0.7204450 +1    4.3313285 +1     0     0     0
  H     0.92040650 +1   -2.0767603 +1    3.2605754 +1     0     0     0
  H    -2.37478863 +1   -2.5792787 +1    1.1972180 +1     0     0     0
  H    -1.62836416 +1   -4.1887335 +1    0.9026429 +1     0     0     0
  H    -1.02112015 +1   -3.1536638 +1    2.2298629 +1     0     0     0
  H     2.08381018 +1   -3.1146398 +1   -0.6357891 +1     0     0     0
  H     1.14868189 +1   -4.4471406 +1    0.1065475 +1     0     0     0
  H     1.85944766 +1   -3.1742682 +1    1.1424310 +1     0     0     0
  H    -2.02949876 +1   -2.7924614 +1   -1.6612308 +1     0     0     0
  H    -0.66800523 +1   -3.9346366 +1   -1.9216285 +1     0     0     0
  H    -1.14490800 +1   -1.9694396 +1   -3.6874859 +1     0     0     0
  H     0.54354880 +1   -2.4290285 +1   -3.3152015 +1     0     0     0
  H     1.96399490 +1    1.2288260 +1   -3.0508606 +1     0     0     0
  H     1.52546017 +1    0.0366379 +1   -4.3205777 +1     0     0     0
  H     2.43235231 +1   -0.4685550 +1   -2.8476402 +1     0     0     0
  H    -1.01205172 +1    1.9065095 +1   -3.3238742 +1     0     0     0
  H    -2.27126568 +1    0.7365997 +1   -2.8084473 +1     0     0     0
  H    -1.35956228 +1    0.4759728 +1   -4.3394978 +1     0     0     0
  H     1.33550794 +1  112.4546318 +1  159.9208379 +1     2     1     3
  H     1.28788208 +1  176.6163516 +1  127.2887659 +1    11     1     3