Accuracy

Trichloro-(1,4,7-trithiacyclononane)-iron(iii) r   3429 Trichloro-(1,4,7-trithiacyclononane)-iron(iii) (Geo)

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    #  Species Formula
  3419 FeCl2 (Geo)Cl2Fe
  3420 Iron(VI) dichloride dioxideO2Cl2Fe
  3421 Dichloro-(N-(2-salicylidene-ethyl)ethanolaminato)-iron(iii)_(WIQMOY) (Geo)C11H15N2O2Cl2Fe
  3422 Dichloro-(N-(2-(2-hydroxyethylamino)ethyl)salicylideneimine)-iron(iii) (WIQMOY) (Geo)C11H15N2O2Cl2Fe
  3423 FeCl3Cl3Fe
  3424 Fe(III)Cl3N2 (FINJIV) (Geo)C6H18N2Cl3Fe
  3425 Fe(III)Cl3N2 (FINJIV)C6H18N2Cl3Fe
  3426 Trichloro-bis(trimethylamine)-iron (Geo)C6H18N2Cl3Fe
  3427 Trichloro-(N,N',N''-trimethyl-triazacyclohexane-N,N',N'')-iron(iii) (Geo)C6H15N3Cl3Fe
  3428 Aqua-(1,10-phenanthroline-N,N')-trichloro-iron(iii) (Geo)C12H10N2OCl3Fe
  3429 Trichloro-(1,4,7-trithiacyclononane)-iron(iii) (Geo) C6H12S3Cl3Fe
  3430 Fe(III)Cl4(-) (Geo)Cl4Fe
  3431 Fe(II)Cl4(2-) (GOXLUA) (Geo)Cl4Fe
  3432 Fe(II)Cl4(2-) (GOXLUA)Cl4Fe
  3433 Fe(III)Cl6Cl6Fe
  3434 Fe(III)Cl6 (DALLIL) (Geo)C3H15N6Cl6Fe
  3435 Fe2Fe2
  3436 Fe2(CO)9C9O9Fe2
  3437 Fe2(CO)9 (Geo)C9O9Fe2
  3438 Iron dichloride, dimerCl4Fe2
  3439 Iron trichloride, dimerCl6Fe2


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 UHF SEXTET PM7
Trichloro-(1,4,7-trithiacyclononane)-iron(iii)
 <Fe-Cl> <><> <><><> <Fe-S> GR=CCDC
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.26378500 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.07773903 +1   99.9433269 +1    0.0000000 +0     1     2     0
 Cl     2.13692408 +1  109.4184051 +1  101.7879654 +1     1     2     3
  S     2.58014400 +1   82.9920450 +1  167.3801293 +1     1     2     4
  S     2.58765143 +1  157.5289383 +1  -34.1816173 +1     1     2     5
  S     2.38403675 +1   82.1880431 +1  -51.2081206 +1     1     2     6
  C     1.83648770 +1  110.3215090 +1 -166.4705476 +1     5     1     2
  C     1.51338085 +1  110.9577900 +1  -27.9617176 +1     8     5     1
  C     1.83796262 +1  104.3250317 +1  -55.1022443 +1     6     1     2
  C     1.51218096 +1  111.4511310 +1  -23.2629245 +1    10     6     1
  C     1.84061893 +1  107.4665094 +1   78.1617044 +1     7     1     2
  C     1.51198796 +1  114.3375608 +1  -21.7888587 +1    12     7     1
  H     1.11285320 +1  107.5165603 +1 -120.1926036 +1     8     5     9
  H     1.10394508 +1  111.1209842 +1 -114.3132394 +1     8     5    14
  H     1.10899892 +1  110.4570016 +1  175.1406397 +1     9     8     5
  H     1.11726139 +1  111.4370343 +1  115.9974805 +1     9     8    16
  H     1.10467275 +1  110.8470662 +1  125.8816268 +1    10     6    11
  H     1.11411857 +1  107.3562416 +1  114.0357078 +1    10     6    18
  H     1.11099016 +1  110.3105582 +1  174.9773168 +1    11    10     6
  H     1.12231780 +1  111.1909618 +1  114.8547133 +1    11    10    20
  H     1.11698791 +1  105.8720897 +1 -120.1667952 +1    12     7    13
  H     1.10623854 +1  110.2856649 +1 -113.1333471 +1    12     7    22
  H     1.10913778 +1  110.4906525 +1  174.6159921 +1    13    12     7
  H     1.12281842 +1  111.5537437 +1  115.3668160 +1    13    12    24