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[Fe(TPA)(N 3 ) 2 ](ClO 4 ) and [Fe(TPA)Br 2 ](ClO 4 ), where TPA is tris-(2-pyridylmethyl)amine, crystallize in the monoclinic space group P2 1 /c with a = 8.7029(5) Å, b = 19.168(1) Å, c = 13.5728(7) Å, β = 101.472(3)°, and a = 8.944(3) Å, b = 16.578(6) Å, c = 15.108(6) Å, β = 103.18(2)°, respectively. The structures were determined at 150 K from 3397 reflections (1426 observed) with R = 0.063 (R w  = 0.097), and at 115 K from 5617 reflections (2261 observed) with R = 0.057 (R w  = 0.065), respectively. In both cases, the iron is pseudo-octahedral with the two halide/pseudohalide ions  cis . The Fe–X bond  trans  to the tertiary amine is shorter. The structures of [{Fe(TPA)X} 2 O](ClO 4 ) 2  where X = N 3 , Br,  N CO, and two polymorphic forms of  N CS, are also reported. The azide derivative [CH 3 CN solvate, monoclinic P2 1 /n, a = 11.8038(11) Å, b = 22.547(2) Å, c = 17.344(2) Å, β = 106.972(4)°, determined at 100 K from 8972 reflections (4404 observed) with R = 0.087 (R w  = 0.145)] has two distinct Fe environments—the tertiary amine is  cis  to the oxido bridge at one site and is  trans  to the oxido bridge at the other site; the  trans  Fe–N 3°  distance is longer. Both the Br and  N CO derivatives are monoclinic, C2/c [with a = 16.1480(17), b = 17.2036(13), c = 16.8521(12), β = 111.204(10), data collected at 293 K, 3753 reflections (2404 observed), R = 0.069 (R w  = 0.151), and a = 15.7470(9), b = 18.2270(11), c = 16.8950(8), β = 110.666(3), data collected at 90 K, 5392 reflections (3028 observed), R = 0.064 (R w  = 0.091), respectively]. Both polymorphs of the  N CS derivative are monoclinic—one is P2 1 /c and the other P2 1 /n [a = 11.075(2), b = 15.436(2), c = 12.351(2), β = 95.528(7), data collected at 90 K, 5378 reflections (4345 observed), R = 0.068 (R w  = 0.198), and a = 12.396(2), b = 15.428(3), c = 44.505(8), β = 95.211(7), data collected at 110 K, 16,527 reflections (6540 observed), R = 0.069 (R w  = 0.105), respectively]. For the Br,  N CO and  N CS dimers, each iron of the [{Fe(TPA)X} 2 O] 2+  unit is pseudo-octahedral with the halide/pseudohalide and oxide ions  cis . The oxide bridge is linear, and the two halides/pseudohalides are  anti . The ranking of  trans  influence of the ligands is O 2−  ≫ Br −  &gt; Cl −  &gt; N 3  −  &gt;  N CO −  ≥  N CS −  &gt; pyridyl &gt; tertiary amine and the ranking of  cis  influence of the ligands is O 2−  ≫ N 3  −  &gt;  N CO −  &gt; Cl −  ≥ Br −  &gt;  N CS − . Graphical Abstract  The X-ray structures of two monomeric [Fe(TPA)(X) 2 ](ClO 4 ), where TPA is tris-(2-pyridylmethyl)amine and X = N 3 , and Br, and four dimeric [{Fe(TPA)Y} 2 O](ClO 4 ) 2 , where Y =N 3 , Br,  N CO, and  N CS are presented and discussed.

journal of chemical crystallography

Syntheses and Structures of [Fe(TPA)X2](ClO4) and [{Fe(TPA)Y}2O](ClO4)2 Where TPA = Tris-(2-pyridylmethyl)amine, X = N3, or Br, and Y = N3, Br, NCO, or NCS