The compound described by CuH12(NI)4 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two CuH12(NI)4 clusters. Cu(1) is bonded in a square co-planar geometry to four equivalent N(1) and two equivalent I(2) atoms. N(1) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one H(1), one H(2), and one H(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 2-coordinate geometry to one I(2) atom. In the second I site, I(2) is bonded in a 2-coordinate geometry to one Cu(1) and one I(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuH12(IN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.540
_cell_length_b   7.540
_cell_length_c   6.645
_cell_angle_alpha   73.500
_cell_angle_beta   73.500
_cell_angle_gamma   74.590
_symmetry_Int_Tables_number   1
_cell_volume   340.172
_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
  Cu  Cu0  1  0.500  0.500  0.000  1.0
  H  H1  1  0.518  0.263  0.367  1.0
  H  H2  1  0.263  0.518  0.367  1.0
  H  H3  1  0.482  0.737  0.633  1.0
  H  H4  1  0.737  0.482  0.633  1.0
  H  H5  1  0.507  0.149  0.194  1.0
  H  H6  1  0.149  0.507  0.194  1.0
  H  H7  1  0.493  0.851  0.806  1.0
  H  H8  1  0.851  0.493  0.806  1.0
  H  H9  1  0.710  0.198  0.188  1.0
  H  H10  1  0.198  0.710  0.188  1.0
  H  H11  1  0.290  0.802  0.812  1.0
  H  H12  1  0.802  0.290  0.812  1.0
  I  I13  1  0.089  0.089  0.281  1.0
  I  I14  1  0.911  0.911  0.719  1.0
  I  I15  1  0.294  0.294  0.785  1.0
  I  I16  1  0.706  0.706  0.215  1.0
  N  N17  1  0.567  0.250  0.210  1.0
  N  N18  1  0.250  0.567  0.210  1.0
  N  N19  1  0.433  0.750  0.790  1.0
  N  N20  1  0.750  0.433  0.790  1.0
[/CIF]
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The compound described by CuH12(NI)4 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two CuH12(NI)4 clusters. Cu(1) is bonded in a square co-planar geometry to four equivalent N(1) and two equivalent I(2) atoms. N(1) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one H(1), one H(2), and one H(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 2-coordinate geometry to one I(2) atom. In the second I site, I(2) is bonded in a 2-coordinate geometry to one Cu(1) and one I(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuH12(IN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.540
_cell_length_b   7.540
_cell_length_c   6.645
_cell_angle_alpha   73.500
_cell_angle_beta   73.500
_cell_angle_gamma   74.590
_symmetry_Int_Tables_number   1
_cell_volume   340.172
_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
  Cu  Cu0  1  0.500  0.500  0.000  1.0
  H  H1  1  0.518  0.263  0.367  1.0
  H  H2  1  0.263  0.518  0.367  1.0
  H  H3  1  0.482  0.737  0.633  1.0
  H  H4  1  0.737  0.482  0.633  1.0
  H  H5  1  0.507  0.149  0.194  1.0
  H  H6  1  0.149  0.507  0.194  1.0
  H  H7  1  0.493  0.851  0.806  1.0
  H  H8  1  0.851  0.493  0.806  1.0
  H  H9  1  0.710  0.198  0.188  1.0
  H  H10  1  0.198  0.710  0.188  1.0
  H  H11  1  0.290  0.802  0.812  1.0
  H  H12  1  0.802  0.290  0.812  1.0
  I  I13  1  0.089  0.089  0.281  1.0
  I  I14  1  0.911  0.911  0.719  1.0
  I  I15  1  0.294  0.294  0.785  1.0
  I  I16  1  0.706  0.706  0.215  1.0
  N  N17  1  0.567  0.250  0.210  1.0
  N  N18  1  0.250  0.567  0.210  1.0
  N  N19  1  0.433  0.750  0.790  1.0
  N  N20  1  0.750  0.433  0.790  1.0
[/CIF]
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