Accuracy

Diaqua-bis(a-pyridinecarboxylato)-iron(ii)_(TUBWES) r   3380 Diaqua-bis(a-pyridinecarboxylato)-iron(ii) (TUBWES) (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3370 FeCp(CO)2(NO3) (CNOFEA)C7H5NO5Fe
  3371 Fe(II)(H2O)4(OH)2 (Geo)H10O6Fe
  3372 Fe(II)(H2O)5.OH (Geo)H11O6Fe
  3373 Fe(III)(H2O)6 (Geo)H12O6Fe
  3374 Fe(III)(Water)6 2TgH12O6Fe
  3375 Fe(II)(H2O)6, 2+ion (Geo)H12O6Fe
  3376 Fe(CO)3C2 (FCPENO) (Geo)C8H2O6Fe
  3377 Fe(CO)3C2 (FCPENO)C8H2O6Fe
  3378 Bis(acetylacetonateo) diaqua iron(III) (Geo)C10H18O6Fe
  3379 Fe(II)(Acac)3 anionC15H21O6Fe
  3380 Diaqua-bis(a-pyridinecarboxylato)-iron(ii) (TUBWES) (Geo) C12H12N2O6Fe
  3381 Diaqua-bis(pyrazine-carboxylato)-iron(II) (Geo)C10H10N4O6Fe
  3382 Iron(III) EDTA (Geo)C10H12N2O8Fe
  3383 Iron(III) EDTAC10H12N2O8Fe
  3384 Aqua-(ethylenediaminetriacetatoacetic_acid-N,N',O,O',O'')-iron(iii) (EDTAFE10) (Geo)C10H15N2O9Fe
  3385 Fe(III)(Ox)3C6O12Fe
  3386 Fe(III)(Ox)3 (Geo)C6O12Fe
  3387 H3Fe(III)(Ox)3C6H3O12Fe
  3388 H3Fe(III)(Ox)3 (Geo)C6H3O12Fe
  3389 FeFFFe
  3390 Iron(I) fluoride (Geo)FFe


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 UHF QUINTET PM7
Diaqua-bis(a-pyridinecarboxylato)-iron(ii) (TUBWES)
 <Fe-O> <Fe->(H2O)><> <Fe-N> GR=CCDC
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.11001700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.14426000 +1  111.3677859 +1    0.0000000 +0     1     2     0
  N     1.97943292 +1   77.0166820 +1  -79.5670395 +1     1     2     3
  C     1.35710528 +1  121.8491773 +1 -178.3567647 +1     4     1     2
  C     1.39642946 +1  120.9926358 +1  179.9860828 +1     5     4     1
  C     1.39483044 +1  119.5371010 +1   -0.1521278 +1     6     5     4
  C     1.39418933 +1  119.2014941 +1   -0.1798721 +1     7     6     5
  C     1.35684097 +1  118.7585450 +1  179.5053952 +1     4     1     5
  C     1.27407804 +1  119.4876251 +1   77.6530615 +1     2     1     3
  O     2.15887808 +1  120.5104673 +1 -177.8317301 +1     1     4     2
  C     1.27691588 +1  119.7121332 +1  108.6944149 +1    11     1     3
  O     1.20736460 +1  128.9706208 +1  179.2780531 +1    12    11     1
  C     1.53631103 +1  110.8753841 +1  179.6734903 +1    12    11    13
  N     1.36113835 +1  114.1439751 +1    0.5434080 +1    14    12    11
  O     2.31697029 +1  120.9980085 +1  -70.8219832 +1     1     2    10
  C     1.35632797 +1  118.8106963 +1  179.8165068 +1    15    14    12
  C     1.39870347 +1  121.1567657 +1    0.0601368 +1    17    15    14
  C     1.39204152 +1  119.7662822 +1   -0.0280802 +1    18    17    15
  C     1.39615306 +1  119.0098604 +1   -0.0058993 +1    19    18    17
  H     0.97650979 +1  116.7346945 +1   48.0938208 +1     3     1     2
  H     0.99830653 +1  106.5115385 +1  116.5391949 +1     3     1    21
  H     1.10225503 +1  116.6489083 +1 -179.6062147 +1     5     4     6
  H     1.08906977 +1  119.7547214 +1 -179.9027565 +1     6     5     7
  H     1.09076739 +1  120.4343064 +1 -179.8900365 +1     7     6     8
  H     1.09415666 +1  121.9890573 +1 -179.7842819 +1     8     7     6
  H     0.96530438 +1  118.0165665 +1  -53.7389543 +1    16     1     2
  H     0.99188525 +1   97.6721423 +1 -111.9937952 +1    16     1    27
  H     1.11539164 +1  117.1572367 +1  179.9705308 +1    17    15    18
  H     1.09030761 +1  119.4204864 +1 -179.9671440 +1    18    17    19
  H     1.09094806 +1  120.6380586 +1 -179.9827228 +1    19    18    20
  H     1.09408195 +1  121.8799299 +1 -179.9442226 +1    20    19    18
  O     1.20654364 +1  129.6913339 +1 -178.0734592 +1    10     2     1