The material structure described by C2S(NCl)3 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2S(NCl)3 clusters. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one Cl(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one Cl(1) 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 S(1) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(2) and one S(1) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(1) and one C(2) atom. S(1) is bonded in a trigonal non-coplanar geometry to one N(1), one N(2), and one Cl(2) atom. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one C(2) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one S(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_C2S(NCl)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.766
_cell_length_b   8.326
_cell_length_c   12.576
_cell_angle_alpha   84.229
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   809.031
_cell_formula_units_Z   4
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
  C  C0  1  0.025  0.351  0.160  1.0
  C  C1  1  0.769  0.398  0.239  1.0
  C  C2  1  0.475  0.851  0.160  1.0
  C  C3  1  0.731  0.898  0.239  1.0
  C  C4  1  0.231  0.602  0.761  1.0
  C  C5  1  0.975  0.649  0.840  1.0
  C  C6  1  0.525  0.149  0.840  1.0
  C  C7  1  0.269  0.102  0.761  1.0
  S  S8  1  0.037  0.458  0.340  1.0
  S  S9  1  0.463  0.958  0.340  1.0
  S  S10  1  0.537  0.042  0.660  1.0
  S  S11  1  0.963  0.542  0.660  1.0
  N  N12  1  0.372  0.914  0.230  1.0
  N  N13  1  0.831  0.469  0.322  1.0
  N  N14  1  0.354  0.167  0.838  1.0
  N  N15  1  0.646  0.833  0.162  1.0
  N  N16  1  0.331  0.031  0.678  1.0
  N  N17  1  0.169  0.531  0.678  1.0
  N  N18  1  0.146  0.667  0.838  1.0
  N  N19  1  0.669  0.969  0.322  1.0
  N  N20  1  0.854  0.333  0.162  1.0
  N  N21  1  0.128  0.414  0.230  1.0
  N  N22  1  0.872  0.586  0.770  1.0
  N  N23  1  0.628  0.086  0.770  1.0
  Cl  Cl24  1  0.452  0.602  0.771  1.0
  Cl  Cl25  1  0.069  0.237  0.445  1.0
  Cl  Cl26  1  0.048  0.102  0.771  1.0
  Cl  Cl27  1  0.548  0.398  0.229  1.0
  Cl  Cl28  1  0.628  0.210  0.950  1.0
  Cl  Cl29  1  0.931  0.763  0.555  1.0
  Cl  Cl30  1  0.431  0.737  0.445  1.0
  Cl  Cl31  1  0.372  0.790  0.050  1.0
  Cl  Cl32  1  0.128  0.290  0.050  1.0
  Cl  Cl33  1  0.872  0.710  0.950  1.0
  Cl  Cl34  1  0.952  0.898  0.229  1.0
  Cl  Cl35  1  0.569  0.263  0.555  1.0
[/CIF]
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The material structure described by C2S(NCl)3 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2S(NCl)3 clusters. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one Cl(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one Cl(1) 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 S(1) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(2) and one S(1) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(1) and one C(2) atom. S(1) is bonded in a trigonal non-coplanar geometry to one N(1), one N(2), and one Cl(2) atom. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one C(2) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one S(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_C2S(NCl)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.766
_cell_length_b   8.326
_cell_length_c   12.576
_cell_angle_alpha   84.229
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   809.031
_cell_formula_units_Z   4
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
  C  C0  1  0.025  0.351  0.160  1.0
  C  C1  1  0.769  0.398  0.239  1.0
  C  C2  1  0.475  0.851  0.160  1.0
  C  C3  1  0.731  0.898  0.239  1.0
  C  C4  1  0.231  0.602  0.761  1.0
  C  C5  1  0.975  0.649  0.840  1.0
  C  C6  1  0.525  0.149  0.840  1.0
  C  C7  1  0.269  0.102  0.761  1.0
  S  S8  1  0.037  0.458  0.340  1.0
  S  S9  1  0.463  0.958  0.340  1.0
  S  S10  1  0.537  0.042  0.660  1.0
  S  S11  1  0.963  0.542  0.660  1.0
  N  N12  1  0.372  0.914  0.230  1.0
  N  N13  1  0.831  0.469  0.322  1.0
  N  N14  1  0.354  0.167  0.838  1.0
  N  N15  1  0.646  0.833  0.162  1.0
  N  N16  1  0.331  0.031  0.678  1.0
  N  N17  1  0.169  0.531  0.678  1.0
  N  N18  1  0.146  0.667  0.838  1.0
  N  N19  1  0.669  0.969  0.322  1.0
  N  N20  1  0.854  0.333  0.162  1.0
  N  N21  1  0.128  0.414  0.230  1.0
  N  N22  1  0.872  0.586  0.770  1.0
  N  N23  1  0.628  0.086  0.770  1.0
  Cl  Cl24  1  0.452  0.602  0.771  1.0
  Cl  Cl25  1  0.069  0.237  0.445  1.0
  Cl  Cl26  1  0.048  0.102  0.771  1.0
  Cl  Cl27  1  0.548  0.398  0.229  1.0
  Cl  Cl28  1  0.628  0.210  0.950  1.0
  Cl  Cl29  1  0.931  0.763  0.555  1.0
  Cl  Cl30  1  0.431  0.737  0.445  1.0
  Cl  Cl31  1  0.372  0.790  0.050  1.0
  Cl  Cl32  1  0.128  0.290  0.050  1.0
  Cl  Cl33  1  0.872  0.710  0.950  1.0
  Cl  Cl34  1  0.952  0.898  0.229  1.0
  Cl  Cl35  1  0.569  0.263  0.555  1.0
[/CIF]
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