The crystal structure described by BaC2(N3O2)2 crystallizes in the monoclinic C2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent N(2), two equivalent N(3), two equivalent O(2), and four equivalent O(1) atoms. C(1) is bonded in a distorted trigonal planar geometry to one N(1), one O(1), and one O(2) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(1) and one N(3) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one Ba(1) and one N(2) atom. In the third N site, N(3) is bonded in a water-like geometry to one Ba(1) and one N(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1) and one C(1) atom. is represented by the CIF card [CIF]
data_BaC2(N3O2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.807
_cell_length_b   7.807
_cell_length_c   4.669
_cell_angle_alpha   82.122
_cell_angle_beta   82.122
_cell_angle_gamma   55.129
_symmetry_Int_Tables_number   1
_cell_volume   230.689
_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
  Ba  Ba0  1  0.081  0.919  0.000  1.0
  C  C1  1  0.010  0.282  0.554  1.0
  C  C2  1  0.718  0.990  0.446  1.0
  N  N3  1  0.062  0.469  0.399  1.0
  N  N4  1  0.531  0.938  0.601  1.0
  N  N5  1  0.447  0.523  0.618  1.0
  N  N6  1  0.477  0.553  0.382  1.0
  N  N7  1  0.128  0.474  0.162  1.0
  N  N8  1  0.526  0.872  0.838  1.0
  O  O9  1  0.103  0.118  0.425  1.0
  O  O10  1  0.882  0.897  0.575  1.0
  O  O11  1  0.906  0.334  0.788  1.0
  O  O12  1  0.666  0.094  0.212  1.0
[/CIF]
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The crystal structure described by BaC2(N3O2)2 crystallizes in the monoclinic C2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent N(2), two equivalent N(3), two equivalent O(2), and four equivalent O(1) atoms. C(1) is bonded in a distorted trigonal planar geometry to one N(1), one O(1), and one O(2) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(1) and one N(3) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one Ba(1) and one N(2) atom. In the third N site, N(3) is bonded in a water-like geometry to one Ba(1) and one N(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1) and one C(1) atom. is represented by the CIF card [CIF]
data_BaC2(N3O2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.807
_cell_length_b   7.807
_cell_length_c   4.669
_cell_angle_alpha   82.122
_cell_angle_beta   82.122
_cell_angle_gamma   55.129
_symmetry_Int_Tables_number   1
_cell_volume   230.689
_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
  Ba  Ba0  1  0.081  0.919  0.000  1.0
  C  C1  1  0.010  0.282  0.554  1.0
  C  C2  1  0.718  0.990  0.446  1.0
  N  N3  1  0.062  0.469  0.399  1.0
  N  N4  1  0.531  0.938  0.601  1.0
  N  N5  1  0.447  0.523  0.618  1.0
  N  N6  1  0.477  0.553  0.382  1.0
  N  N7  1  0.128  0.474  0.162  1.0
  N  N8  1  0.526  0.872  0.838  1.0
  O  O9  1  0.103  0.118  0.425  1.0
  O  O10  1  0.882  0.897  0.575  1.0
  O  O11  1  0.906  0.334  0.788  1.0
  O  O12  1  0.666  0.094  0.212  1.0
[/CIF]
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