The material structure described by CuH6(NCl)2 is Indium-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four CuH6(NCl)2 clusters. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent N(1), one Cl(1), and one Cl(2) atom. N(1) is bonded to one Cu(1), one H(2), and two equivalent H(1) atoms to form distorted corner-sharing NCuH3 tetrahedra. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one N(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Cu(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Cu(1) atom. is represented by the CIF file [CIF]
data_CuH6(NCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.496
_cell_length_b   6.496
_cell_length_c   6.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.945
_symmetry_Int_Tables_number   1
_cell_volume   241.332
_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  0.112  0.888  0.250  1.0
  Cu  Cu1  1  0.888  0.112  0.750  1.0
  H  H2  1  0.531  0.846  0.887  1.0
  H  H3  1  0.531  0.846  0.613  1.0
  H  H4  1  0.671  0.712  0.750  1.0
  H  H5  1  0.712  0.671  0.250  1.0
  H  H6  1  0.846  0.531  0.387  1.0
  H  H7  1  0.846  0.531  0.113  1.0
  H  H8  1  0.154  0.469  0.887  1.0
  H  H9  1  0.154  0.469  0.613  1.0
  H  H10  1  0.288  0.329  0.750  1.0
  H  H11  1  0.329  0.288  0.250  1.0
  H  H12  1  0.469  0.154  0.387  1.0
  H  H13  1  0.469  0.154  0.113  1.0
  N  N14  1  0.627  0.852  0.750  1.0
  N  N15  1  0.852  0.627  0.250  1.0
  N  N16  1  0.148  0.373  0.750  1.0
  N  N17  1  0.373  0.148  0.250  1.0
  Cl  Cl18  1  0.112  0.888  0.750  1.0
  Cl  Cl19  1  0.340  0.660  0.250  1.0
  Cl  Cl20  1  0.660  0.340  0.750  1.0
  Cl  Cl21  1  0.888  0.112  0.250  1.0
[/CIF]
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The material structure described by CuH6(NCl)2 is Indium-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four CuH6(NCl)2 clusters. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent N(1), one Cl(1), and one Cl(2) atom. N(1) is bonded to one Cu(1), one H(2), and two equivalent H(1) atoms to form distorted corner-sharing NCuH3 tetrahedra. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one N(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Cu(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Cu(1) atom. is represented by the CIF file [CIF]
data_CuH6(NCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.496
_cell_length_b   6.496
_cell_length_c   6.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.945
_symmetry_Int_Tables_number   1
_cell_volume   241.332
_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  0.112  0.888  0.250  1.0
  Cu  Cu1  1  0.888  0.112  0.750  1.0
  H  H2  1  0.531  0.846  0.887  1.0
  H  H3  1  0.531  0.846  0.613  1.0
  H  H4  1  0.671  0.712  0.750  1.0
  H  H5  1  0.712  0.671  0.250  1.0
  H  H6  1  0.846  0.531  0.387  1.0
  H  H7  1  0.846  0.531  0.113  1.0
  H  H8  1  0.154  0.469  0.887  1.0
  H  H9  1  0.154  0.469  0.613  1.0
  H  H10  1  0.288  0.329  0.750  1.0
  H  H11  1  0.329  0.288  0.250  1.0
  H  H12  1  0.469  0.154  0.387  1.0
  H  H13  1  0.469  0.154  0.113  1.0
  N  N14  1  0.627  0.852  0.750  1.0
  N  N15  1  0.852  0.627  0.250  1.0
  N  N16  1  0.148  0.373  0.750  1.0
  N  N17  1  0.373  0.148  0.250  1.0
  Cl  Cl18  1  0.112  0.888  0.750  1.0
  Cl  Cl19  1  0.340  0.660  0.250  1.0
  Cl  Cl20  1  0.660  0.340  0.750  1.0
  Cl  Cl21  1  0.888  0.112  0.250  1.0
[/CIF]
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