The material structure described by (Cu(NCl2)2)4N2 crystallizes in the tetragonal I4/mcm space group. The structure consists of four ammonia atoms inside a Cu(NCl2)2 framework. In the Cu(NCl2)2 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Cl(1) and four equivalent Cl(3) atoms to form corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Cu site, Cu(2) is bonded in a distorted tetrahedral geometry to four equivalent Cl(2) atoms. N(1) is bonded in a distorted single-bond geometry to one Cl(2) and two equivalent Cl(1) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one N(1) atom. In the second Cl site, Cl(3) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the third Cl site, Cl(1) is bonded to one Cu(1) and four equivalent N(1) atoms to form distorted corner-sharing ClCuN4 square pyramids. is represented by the CIF card [CIF]
data_Cu2N5Cl8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.540
_cell_length_b   6.540
_cell_length_c   14.102
_cell_angle_alpha   103.409
_cell_angle_beta   103.409
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   569.878
_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
  Cu  Cu0  1  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.750  0.250  0.500  1.0
  N  N4  1  0.680  0.571  0.751  1.0
  N  N5  1  0.071  0.180  0.751  1.0
  N  N6  1  0.571  0.071  0.751  1.0
  N  N7  1  0.180  0.680  0.751  1.0
  N  N8  1  0.320  0.429  0.249  1.0
  N  N9  1  0.929  0.820  0.249  1.0
  N  N10  1  0.429  0.929  0.249  1.0
  N  N11  1  0.820  0.320  0.249  1.0
  N  N12  1  0.250  0.250  0.500  1.0
  N  N13  1  0.750  0.750  0.500  1.0
  Cl  Cl14  1  0.390  0.390  0.780  1.0
  Cl  Cl15  1  0.890  0.890  0.780  1.0
  Cl  Cl16  1  0.610  0.610  0.220  1.0
  Cl  Cl17  1  0.110  0.110  0.220  1.0
  Cl  Cl18  1  0.381  0.493  0.374  1.0
  Cl  Cl19  1  0.993  0.881  0.374  1.0
  Cl  Cl20  1  0.493  0.993  0.374  1.0
  Cl  Cl21  1  0.881  0.381  0.374  1.0
  Cl  Cl22  1  0.619  0.507  0.626  1.0
  Cl  Cl23  1  0.007  0.119  0.626  1.0
  Cl  Cl24  1  0.507  0.007  0.626  1.0
  Cl  Cl25  1  0.119  0.619  0.626  1.0
  Cl  Cl26  1  0.248  0.252  0.000  1.0
  Cl  Cl27  1  0.752  0.748  0.000  1.0
  Cl  Cl28  1  0.252  0.752  0.000  1.0
  Cl  Cl29  1  0.748  0.248  0.000  1.0
[/CIF]
.
The material structure described by (Cu(NCl2)2)4N2 crystallizes in the tetragonal I4/mcm space group. The structure consists of four ammonia atoms inside a Cu(NCl2)2 framework. In the Cu(NCl2)2 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Cl(1) and four equivalent Cl(3) atoms to form corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Cu site, Cu(2) is bonded in a distorted tetrahedral geometry to four equivalent Cl(2) atoms. N(1) is bonded in a distorted single-bond geometry to one Cl(2) and two equivalent Cl(1) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one N(1) atom. In the second Cl site, Cl(3) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the third Cl site, Cl(1) is bonded to one Cu(1) and four equivalent N(1) atoms to form distorted corner-sharing ClCuN4 square pyramids. is represented by the CIF card [CIF]
data_Cu2N5Cl8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.540
_cell_length_b   6.540
_cell_length_c   14.102
_cell_angle_alpha   103.409
_cell_angle_beta   103.409
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   569.878
_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
  Cu  Cu0  1  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.750  0.250  0.500  1.0
  N  N4  1  0.680  0.571  0.751  1.0
  N  N5  1  0.071  0.180  0.751  1.0
  N  N6  1  0.571  0.071  0.751  1.0
  N  N7  1  0.180  0.680  0.751  1.0
  N  N8  1  0.320  0.429  0.249  1.0
  N  N9  1  0.929  0.820  0.249  1.0
  N  N10  1  0.429  0.929  0.249  1.0
  N  N11  1  0.820  0.320  0.249  1.0
  N  N12  1  0.250  0.250  0.500  1.0
  N  N13  1  0.750  0.750  0.500  1.0
  Cl  Cl14  1  0.390  0.390  0.780  1.0
  Cl  Cl15  1  0.890  0.890  0.780  1.0
  Cl  Cl16  1  0.610  0.610  0.220  1.0
  Cl  Cl17  1  0.110  0.110  0.220  1.0
  Cl  Cl18  1  0.381  0.493  0.374  1.0
  Cl  Cl19  1  0.993  0.881  0.374  1.0
  Cl  Cl20  1  0.493  0.993  0.374  1.0
  Cl  Cl21  1  0.881  0.381  0.374  1.0
  Cl  Cl22  1  0.619  0.507  0.626  1.0
  Cl  Cl23  1  0.007  0.119  0.626  1.0
  Cl  Cl24  1  0.507  0.007  0.626  1.0
  Cl  Cl25  1  0.119  0.619  0.626  1.0
  Cl  Cl26  1  0.248  0.252  0.000  1.0
  Cl  Cl27  1  0.752  0.748  0.000  1.0
  Cl  Cl28  1  0.252  0.752  0.000  1.0
  Cl  Cl29  1  0.748  0.248  0.000  1.0
[/CIF]
.