The structure described by FeCuC5N6O crystallizes in the tetragonal I4mm space group. Fe(1) is bonded in an octahedral geometry to one C(1), four equivalent C(2), and one N(3) atom. Cu(1) is bonded in a square pyramidal geometry to one N(2) and four equivalent N(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(2) atom. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(1) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Cu(1) and one C(2) atom. In the second N site, N(2) is bonded in a linear geometry to one Cu(1) and one C(1) atom. In the third N site, N(3) is bonded in a linear geometry to one Fe(1) and one O(1) atom. O(1) is bonded in a single-bond geometry to one N(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeCuC5N6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.489
_cell_length_b   7.489
_cell_length_c   7.489
_cell_angle_alpha   123.114
_cell_angle_beta   123.114
_cell_angle_gamma   84.686
_symmetry_Int_Tables_number   1
_cell_volume   281.753
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.997  0.997  0.000  1.0
  Cu  Cu1  1  0.476  0.476  0.000  1.0
  C  C2  1  0.173  0.173  0.000  1.0
  C  C3  1  0.816  0.199  0.000  1.0
  C  C4  1  0.816  0.816  0.617  1.0
  C  C5  1  0.199  0.199  0.383  1.0
  C  C6  1  0.199  0.816  0.000  1.0
  N  N7  1  0.309  0.695  0.000  1.0
  N  N8  1  0.278  0.278  0.000  1.0
  N  N9  1  0.695  0.695  0.386  1.0
  N  N10  1  0.309  0.309  0.614  1.0
  N  N11  1  0.847  0.847  0.000  1.0
  N  N12  1  0.695  0.309  0.000  1.0
  O  O13  1  0.744  0.744  0.000  1.0
[/CIF]
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The structure described by FeCuC5N6O crystallizes in the tetragonal I4mm space group. Fe(1) is bonded in an octahedral geometry to one C(1), four equivalent C(2), and one N(3) atom. Cu(1) is bonded in a square pyramidal geometry to one N(2) and four equivalent N(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(2) atom. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(1) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Cu(1) and one C(2) atom. In the second N site, N(2) is bonded in a linear geometry to one Cu(1) and one C(1) atom. In the third N site, N(3) is bonded in a linear geometry to one Fe(1) and one O(1) atom. O(1) is bonded in a single-bond geometry to one N(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeCuC5N6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.489
_cell_length_b   7.489
_cell_length_c   7.489
_cell_angle_alpha   123.114
_cell_angle_beta   123.114
_cell_angle_gamma   84.686
_symmetry_Int_Tables_number   1
_cell_volume   281.753
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.997  0.997  0.000  1.0
  Cu  Cu1  1  0.476  0.476  0.000  1.0
  C  C2  1  0.173  0.173  0.000  1.0
  C  C3  1  0.816  0.199  0.000  1.0
  C  C4  1  0.816  0.816  0.617  1.0
  C  C5  1  0.199  0.199  0.383  1.0
  C  C6  1  0.199  0.816  0.000  1.0
  N  N7  1  0.309  0.695  0.000  1.0
  N  N8  1  0.278  0.278  0.000  1.0
  N  N9  1  0.695  0.695  0.386  1.0
  N  N10  1  0.309  0.309  0.614  1.0
  N  N11  1  0.847  0.847  0.000  1.0
  N  N12  1  0.695  0.309  0.000  1.0
  O  O13  1  0.744  0.744  0.000  1.0
[/CIF]
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