Accuracy
Fe(III)(CN)6(3-) (JIHPAR) r
3325 Fe(III)(CN)6(3-) (JIHPAR) (Geo)
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REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
CHARGE=-3 UHF PULAY RELSCF=50 PM7
Fe(III)(CN)6(3-) (JIHPAR)
<Fe-C> GR=CCDC
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.93051700 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.92402218 +1 91.7064510 +1 0.0000000 +0 1 2 0
C 1.92658925 +1 88.0971217 +1 88.2766119 +1 1 2 3
N 1.16981139 +1 135.7566640 +1 -179.4586830 +1 2 3 1
N 1.16996688 +1 135.5533006 +1 179.3341374 +1 3 2 1
N 1.17011384 +1 134.5605079 +1 -179.2903303 +1 4 2 1
C 1.92491222 +1 91.8693250 +1 -88.2289806 +1 1 4 2
C 1.92378753 +1 179.8980041 +1 56.1277594 +1 1 2 4
C 1.92448426 +1 91.8911553 +1 123.9015245 +1 1 2 9
N 1.16954610 +1 179.8572516 +1 -73.0814482 +1 8 1 4
N 1.16963230 +1 179.3709638 +1 -36.5179634 +1 9 2 8
N 1.17012178 +1 135.7167257 +1 -179.2671110 +1 10 2 1