The compound described by ErFeC6(N3O2)2 crystallizes in the monoclinic P2_1/m space group. Er(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent N(3), and one O(3) atom. Fe(1) is bonded in an octahedral geometry to two equivalent C(1), two equivalent C(2), and two equivalent C(3) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(1) atom. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(2) atom. In the third C site, C(3) is bonded in a linear geometry to one Fe(1) and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Er(1) and one C(1) atom. In the second N site, N(2) is bonded in a linear geometry to one Er(1) and one C(2) atom. In the third N site, N(3) is bonded in a linear geometry to one Er(1) and one C(3) atom. There are three inequivalent O sites. In the first O site, O(2) is bonded in an L-shaped geometry to two equivalent O(1) atoms. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Er(1) and two equivalent O(1) atoms. In the third O site, O(1) is bonded in an L-shaped geometry to one O(2) and one O(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErFeC6(N3O2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.365
_cell_length_b   7.344
_cell_length_c   7.492
_cell_angle_alpha   60.713
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   641.365
_cell_formula_units_Z   2
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
  Er  Er0  1  0.250  0.674  0.657  1.0
  Er  Er1  1  0.750  0.326  0.343  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  C  C4  1  0.412  0.888  0.236  1.0
  C  C5  1  0.912  0.112  0.764  1.0
  C  C6  1  0.588  0.112  0.764  1.0
  C  C7  1  0.088  0.888  0.236  1.0
  C  C8  1  0.422  0.257  0.867  1.0
  C  C9  1  0.922  0.743  0.133  1.0
  C  C10  1  0.578  0.743  0.133  1.0
  C  C11  1  0.078  0.257  0.867  1.0
  C  C12  1  0.410  0.890  0.873  1.0
  C  C13  1  0.910  0.110  0.127  1.0
  C  C14  1  0.590  0.110  0.127  1.0
  C  C15  1  0.090  0.890  0.873  1.0
  N  N16  1  0.358  0.822  0.378  1.0
  N  N17  1  0.858  0.178  0.622  1.0
  N  N18  1  0.642  0.178  0.622  1.0
  N  N19  1  0.142  0.822  0.378  1.0
  N  N20  1  0.369  0.403  0.792  1.0
  N  N21  1  0.869  0.597  0.208  1.0
  N  N22  1  0.631  0.597  0.208  1.0
  N  N23  1  0.131  0.403  0.792  1.0
  N  N24  1  0.357  0.823  0.795  1.0
  N  N25  1  0.857  0.177  0.205  1.0
  N  N26  1  0.643  0.177  0.205  1.0
  N  N27  1  0.143  0.823  0.795  1.0
  O  O28  1  0.674  0.646  0.673  1.0
  O  O29  1  0.174  0.354  0.327  1.0
  O  O30  1  0.326  0.354  0.327  1.0
  O  O31  1  0.826  0.646  0.673  1.0
  O  O32  1  0.250  0.418  0.163  1.0
  O  O33  1  0.750  0.582  0.837  1.0
  O  O34  1  0.250  0.403  0.442  1.0
  O  O35  1  0.750  0.597  0.558  1.0
[/CIF]
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The compound described by ErFeC6(N3O2)2 crystallizes in the monoclinic P2_1/m space group. Er(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent N(3), and one O(3) atom. Fe(1) is bonded in an octahedral geometry to two equivalent C(1), two equivalent C(2), and two equivalent C(3) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(1) atom. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(2) atom. In the third C site, C(3) is bonded in a linear geometry to one Fe(1) and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Er(1) and one C(1) atom. In the second N site, N(2) is bonded in a linear geometry to one Er(1) and one C(2) atom. In the third N site, N(3) is bonded in a linear geometry to one Er(1) and one C(3) atom. There are three inequivalent O sites. In the first O site, O(2) is bonded in an L-shaped geometry to two equivalent O(1) atoms. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Er(1) and two equivalent O(1) atoms. In the third O site, O(1) is bonded in an L-shaped geometry to one O(2) and one O(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErFeC6(N3O2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.365
_cell_length_b   7.344
_cell_length_c   7.492
_cell_angle_alpha   60.713
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   641.365
_cell_formula_units_Z   2
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
  Er  Er0  1  0.250  0.674  0.657  1.0
  Er  Er1  1  0.750  0.326  0.343  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  C  C4  1  0.412  0.888  0.236  1.0
  C  C5  1  0.912  0.112  0.764  1.0
  C  C6  1  0.588  0.112  0.764  1.0
  C  C7  1  0.088  0.888  0.236  1.0
  C  C8  1  0.422  0.257  0.867  1.0
  C  C9  1  0.922  0.743  0.133  1.0
  C  C10  1  0.578  0.743  0.133  1.0
  C  C11  1  0.078  0.257  0.867  1.0
  C  C12  1  0.410  0.890  0.873  1.0
  C  C13  1  0.910  0.110  0.127  1.0
  C  C14  1  0.590  0.110  0.127  1.0
  C  C15  1  0.090  0.890  0.873  1.0
  N  N16  1  0.358  0.822  0.378  1.0
  N  N17  1  0.858  0.178  0.622  1.0
  N  N18  1  0.642  0.178  0.622  1.0
  N  N19  1  0.142  0.822  0.378  1.0
  N  N20  1  0.369  0.403  0.792  1.0
  N  N21  1  0.869  0.597  0.208  1.0
  N  N22  1  0.631  0.597  0.208  1.0
  N  N23  1  0.131  0.403  0.792  1.0
  N  N24  1  0.357  0.823  0.795  1.0
  N  N25  1  0.857  0.177  0.205  1.0
  N  N26  1  0.643  0.177  0.205  1.0
  N  N27  1  0.143  0.823  0.795  1.0
  O  O28  1  0.674  0.646  0.673  1.0
  O  O29  1  0.174  0.354  0.327  1.0
  O  O30  1  0.326  0.354  0.327  1.0
  O  O31  1  0.826  0.646  0.673  1.0
  O  O32  1  0.250  0.418  0.163  1.0
  O  O33  1  0.750  0.582  0.837  1.0
  O  O34  1  0.250  0.403  0.442  1.0
  O  O35  1  0.750  0.597  0.558  1.0
[/CIF]
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