Accuracy

Aqua-(1,10-phenanthroline-N,N')-trichloro-iron(iii)   3428 Aqua-(1,10-phenanthroline-N,N')-trichloro-iron(iii) (Geo)

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    #  Species Formula
  3418 FeCl2Cl2Fe
  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


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
Aqua-(1,10-phenanthroline-N,N')-trichloro-iron(iii)
 <Fe-Cl> <Fe-N><> <Fe-Cl'><><> <Fe-O> GR=CCDC
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.33658600 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.18538900 +1   84.7191585 +1    0.0000000 +0     1     2     0
 Cl     2.24918400 +1  119.6206201 +1  163.0367073 +1     1     2     3
  O     2.16763500 +1  151.2007717 +1 -128.1018840 +1     1     2     4
  H     0.99347292 +1  109.7373377 +1  134.9792293 +1     5     1     2
  H     0.97922662 +1  114.1949111 +1  116.3381355 +1     5     1     6
  C     1.33291558 +1  131.8028978 +1  -92.0388337 +1     3     1     2
  H     1.10365640 +1  117.3012163 +1   -7.4982366 +1     8     3     1
  C     1.41944084 +1  121.6747425 +1  179.4096217 +1     8     3     9
  H     1.09035254 +1  118.9894255 +1 -179.8007927 +1    10     8     3
  C     1.37671266 +1  119.7808277 +1  179.5713996 +1    10     8    11
  H     1.09163864 +1  121.1642475 +1  179.7020905 +1    12    10     8
  C     1.41714123 +1  119.5201544 +1  179.1748252 +1    12    10    13
  C     1.37442451 +1  108.8227980 +1  170.4596759 +1     3     1     8
  C     1.43408734 +1  123.6559974 +1 -178.1513675 +1    14    12    10
  H     1.09214032 +1  117.9340474 +1   -3.2861607 +1    16    14    12
  N     1.98359182 +1   79.4808004 +1   47.3278990 +1     1     2     5
  C     1.34189520 +1  125.9244641 +1   87.8054810 +1    18     1     2
  H     1.11336814 +1  117.8460142 +1    3.3110020 +1    19    18     1
  C     1.41487490 +1  121.1347607 +1 -179.6684067 +1    19    18    20
  H     1.09284458 +1  118.5052274 +1 -179.0200800 +1    21    19    18
  C     1.37648968 +1  120.2109210 +1 -179.2707818 +1    21    19    22
  H     1.09270833 +1  121.2125036 +1  179.8302984 +1    23    21    19
  C     1.41706877 +1  119.4001249 +1 -178.9327807 +1    23    21    24
  C     1.38262712 +1  114.5425887 +1 -173.0085033 +1    18     1    19
  C     1.36076911 +1  121.0132286 +1  179.3765101 +1    16    14    17
  H     1.09218812 +1  120.9748145 +1 -179.5770404 +1    27    16    14
 Cl     2.08046907 +1  101.6475593 +1 -173.7471082 +1     1     2    18