The material described by CuO8(NO)2(SO2)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules, four sulfur dioxide molecules, and two CuO8 clusters. In each CuO8 cluster, Cu(1) is bonded in an octahedral geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are four inequivalent O sites. In the first O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one O(3) atom. In the second O site, O(3) is bonded in a single-bond geometry to one O(7) atom. In the third O site, O(5) is bonded in a 2-coordinate geometry to one Cu(1) and one O(6) atom. In the fourth O site, O(6) is bonded in a 2-coordinate geometry to one Cu(1) and one O(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuS2(NO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.474
_cell_length_b   8.347
_cell_length_c   12.367
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.613
_symmetry_Int_Tables_number   1
_cell_volume   643.681
_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  0.000  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.806  0.961  0.352  1.0
  S  S3  1  0.194  0.539  0.852  1.0
  S  S4  1  0.194  0.039  0.648  1.0
  S  S5  1  0.806  0.461  0.148  1.0
  N  N6  1  0.381  0.667  0.197  1.0
  N  N7  1  0.619  0.833  0.697  1.0
  N  N8  1  0.619  0.333  0.803  1.0
  N  N9  1  0.381  0.167  0.303  1.0
  O  O10  1  0.380  0.801  0.179  1.0
  O  O11  1  0.620  0.699  0.679  1.0
  O  O12  1  0.620  0.199  0.821  1.0
  O  O13  1  0.380  0.301  0.321  1.0
  O  O14  1  0.767  0.091  0.421  1.0
  O  O15  1  0.233  0.409  0.921  1.0
  O  O16  1  0.233  0.909  0.579  1.0
  O  O17  1  0.767  0.591  0.079  1.0
  O  O18  1  0.600  0.672  0.446  1.0
  O  O19  1  0.400  0.828  0.946  1.0
  O  O20  1  0.400  0.328  0.554  1.0
  O  O21  1  0.600  0.172  0.054  1.0
  O  O22  1  0.013  0.926  0.360  1.0
  O  O23  1  0.987  0.574  0.860  1.0
  O  O24  1  0.987  0.074  0.640  1.0
  O  O25  1  0.013  0.426  0.140  1.0
  O  O26  1  0.161  0.581  0.375  1.0
  O  O27  1  0.839  0.919  0.875  1.0
  O  O28  1  0.839  0.419  0.625  1.0
  O  O29  1  0.161  0.081  0.125  1.0
  O  O30  1  0.075  0.413  0.372  1.0
  O  O31  1  0.925  0.087  0.872  1.0
  O  O32  1  0.925  0.587  0.628  1.0
  O  O33  1  0.075  0.913  0.128  1.0
  O  O34  1  0.322  0.436  0.594  1.0
  O  O35  1  0.678  0.064  0.094  1.0
  O  O36  1  0.678  0.564  0.406  1.0
  O  O37  1  0.322  0.936  0.906  1.0
[/CIF]
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The material described by CuO8(NO)2(SO2)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules, four sulfur dioxide molecules, and two CuO8 clusters. In each CuO8 cluster, Cu(1) is bonded in an octahedral geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are four inequivalent O sites. In the first O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one O(3) atom. In the second O site, O(3) is bonded in a single-bond geometry to one O(7) atom. In the third O site, O(5) is bonded in a 2-coordinate geometry to one Cu(1) and one O(6) atom. In the fourth O site, O(6) is bonded in a 2-coordinate geometry to one Cu(1) and one O(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuS2(NO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.474
_cell_length_b   8.347
_cell_length_c   12.367
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.613
_symmetry_Int_Tables_number   1
_cell_volume   643.681
_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  0.000  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.806  0.961  0.352  1.0
  S  S3  1  0.194  0.539  0.852  1.0
  S  S4  1  0.194  0.039  0.648  1.0
  S  S5  1  0.806  0.461  0.148  1.0
  N  N6  1  0.381  0.667  0.197  1.0
  N  N7  1  0.619  0.833  0.697  1.0
  N  N8  1  0.619  0.333  0.803  1.0
  N  N9  1  0.381  0.167  0.303  1.0
  O  O10  1  0.380  0.801  0.179  1.0
  O  O11  1  0.620  0.699  0.679  1.0
  O  O12  1  0.620  0.199  0.821  1.0
  O  O13  1  0.380  0.301  0.321  1.0
  O  O14  1  0.767  0.091  0.421  1.0
  O  O15  1  0.233  0.409  0.921  1.0
  O  O16  1  0.233  0.909  0.579  1.0
  O  O17  1  0.767  0.591  0.079  1.0
  O  O18  1  0.600  0.672  0.446  1.0
  O  O19  1  0.400  0.828  0.946  1.0
  O  O20  1  0.400  0.328  0.554  1.0
  O  O21  1  0.600  0.172  0.054  1.0
  O  O22  1  0.013  0.926  0.360  1.0
  O  O23  1  0.987  0.574  0.860  1.0
  O  O24  1  0.987  0.074  0.640  1.0
  O  O25  1  0.013  0.426  0.140  1.0
  O  O26  1  0.161  0.581  0.375  1.0
  O  O27  1  0.839  0.919  0.875  1.0
  O  O28  1  0.839  0.419  0.625  1.0
  O  O29  1  0.161  0.081  0.125  1.0
  O  O30  1  0.075  0.413  0.372  1.0
  O  O31  1  0.925  0.087  0.872  1.0
  O  O32  1  0.925  0.587  0.628  1.0
  O  O33  1  0.075  0.913  0.128  1.0
  O  O34  1  0.322  0.436  0.594  1.0
  O  O35  1  0.678  0.064  0.094  1.0
  O  O36  1  0.678  0.564  0.406  1.0
  O  O37  1  0.322  0.936  0.906  1.0
[/CIF]
.