Accuracy

FeCp(CO)2(MECN)(plus) (CPACFE) r   3351 FeCp(CO)2(MECN)(+) (CPACFE) (Geo)

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    #  Species Formula
  3341 FeC9 (BUDFEC01) (Geo)C9H12OFe
  3342 FeC9 (BUDFEC01)C9H12OFe
  3343 FeCO(1,3-C4H6)2C9H12OFe
  3344 FeCO(1,3-C4H6)2 (Geo)C9H12OFe
  3345 FeO2 3B1O2Fe
  3346 FeO2 5B2O2Fe
  3347 Fe(OH)2H2O2Fe
  3348 Methyl iron(III) dihydroxide (Geo)CH5O2Fe
  3349 FeCp(CO)2(CN) (ACODUR) (Geo)C8H5NO2Fe
  3350 FeCp(CO)2(CN) (ACODUR)C8H5NO2Fe
  3351 FeCp(CO)2(MECN)(+) (CPACFE) (Geo) C9H8NO2Fe
  3352 FeCp(CO)2(MECN)(+) (CPACFE)C9H8NO2Fe
  3353 Cyclobutadiene iron tricarbonyl (Geo)C7H4O3Fe
  3354 Fe(CO)3(C4H6)C7H6O3Fe
  3355 Fe(CO)4(2-) (FUZHUD) (Geo)C4O4Fe
  3356 Fe(CO)4(2-)C4O4Fe
  3357 Fe(CO)4H2C4H2O4Fe
  3358 Fe(CO)4H2 (Geo)C4H2O4Fe
  3359 Fe(CO)4(C2H4)C6H4O4Fe
  3360 Fe(CO)4(C2H4) (Geo)C6H4O4Fe
  3361 Fe(CO)4(Acetonitrile)C6H3NO4Fe


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 CHARGE=1 PM7
FeCp(CO)2(MECN)(+) (CPACFE)
 <Fe-N> <N-C><> <C-C><><> <Fe-C(O)><><> <><><> <C-O><><> <><><> <Fe-C(C4)> GR=CCDC
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.91363400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.19972000 +1  179.8326016 +1    0.0000000 +0     2     1     0
  C     1.49392500 +1  177.9294704 +1 -175.8213800 +1     3     2     1
  C     1.77028500 +1   90.2492027 +1   -5.7826500 +1     1     2     4
  C     1.84164450 +1   81.6548873 +1   86.2083530 +1     1     2     5
  O     1.13775400 +1  141.7611808 +1  169.1325326 +1     5     2     1
  O     1.15095066 +1  128.0182022 +1 -178.6899885 +1     6     2     1
  C     2.03038900 +1  179.9931157 +1   35.9446713 +1     1     2     6
  C     1.44888163 +1   68.4101039 +1    8.1750985 +1     9     1     2
  C     1.49015485 +1  106.6197529 +1   67.1564218 +1    10     9     1
  C     1.40066917 +1  107.6710515 +1   -7.3193174 +1    11    10     9
  C     1.43006896 +1   69.5869535 +1  120.4835645 +1     9     1    10
  H     1.11158469 +1  111.9401652 +1  -69.5773039 +1     4     3     1
  H     1.11115691 +1  112.3906197 +1  120.1455605 +1     4     3    14
  H     1.11201591 +1  112.4942255 +1  120.2227988 +1     4     3    15
  H     1.08796350 +1  134.1758317 +1  121.8043043 +1     9     1    13
  H     1.09493155 +1  121.9529654 +1  146.2508402 +1    10     9    11
  H     1.08264687 +1  123.7455396 +1  175.7981486 +1    11    10    12
  H     1.08579007 +1  127.6406244 +1  172.9472211 +1    12    11    10
  H     1.08965380 +1  125.8549998 +1  135.2640096 +1    13     9     1