The material described by Mo3S13(C4N)2 is Indium-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two C4N clusters and one Mo3S13 cluster. In each C4N cluster, there are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(4) and one N(1) atom. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(4) and one N(1) atom. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one N(1) atom. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(1), one C(2), and one C(3) atom. N(1) is bonded in a 3-coordinate geometry to one C(1), one C(2), and one C(3) atom. In the Mo3S13 cluster, there are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(11), one S(12), one S(4), one S(7), one S(8), and one S(9) atom to form distorted face-sharing MoS7 pentagonal bipyramids. In the second Mo site, Mo(2,3) is bonded to one S(10); one S(12); one S(13); one S(2); one S(5,6); one S(7); and one S(9) atom to form distorted face-sharing MoS7 pentagonal bipyramids. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Mo(1) and one S(4) atom. In the second S site, S(2) is bonded in a 2-coordinate geometry to one Mo(2,3) and one S(5,6) atom. In the third S site, S(3) is bonded in a 2-coordinate geometry to one Mo(2,3) and one S(5,6) atom. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Mo(1) and one S(1) atom. In the fifth S site, S(5,6) is bonded in a 2-coordinate geometry to one Mo(2,3) and one S(2) atom. In the sixth S site, S(7) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent Mo(2,3) atoms. In the seventh S site, S(8) is bonded in a 3-coordinate geometry to one Mo(1); one Mo(2,3); and one S(11) atom. In the eighth S site, S(9) is bonded in a 3-coordinate geometry to one Mo(1); one Mo(2,3); and one S(12) atom. In the ninth S site, S(10) is bonded in a 3-coordinate geometry to two equivalent Mo(2,3) and one S(13) atom. In the tenth S site, S(11) is bonded in a 3-coordinate geometry to one Mo(1); one Mo(2,3); and one S(8) atom. In the eleventh S site, S(12) is bonded in a 3-coordinate geometry to one Mo(1); one Mo(2,3); and one S(9) atom. In the twelfth S site, S(13) is bonded in a 3-coordinate geometry to two equivalent Mo(2,3) and one S(10) atom. is represented by the CIF card [CIF]
data_Mo3C8S13N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   10.833
_cell_length_c   10.844
_cell_angle_alpha   119.859
_cell_angle_beta   90.117
_cell_angle_gamma   90.179
_symmetry_Int_Tables_number   1
_cell_volume   599.252
_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
  Mo  Mo0  1  0.410  0.812  0.479  1.0
  Mo  Mo1  1  0.409  0.521  0.334  1.0
  Mo  Mo2  1  0.409  0.667  0.188  1.0
  C  C3  1  0.972  0.908  0.904  1.0
  C  C4  1  0.980  0.096  0.004  1.0
  C  C5  1  0.941  0.997  0.091  1.0
  C  C6  1  0.152  0.997  0.012  1.0
  C  C7  1  0.981  0.237  0.574  1.0
  C  C8  1  0.939  0.423  0.664  1.0
  C  C9  1  0.977  0.335  0.762  1.0
  C  C10  1  0.152  0.349  0.668  1.0
  S  S11  1  0.172  0.997  0.664  1.0
  S  S12  1  0.168  0.336  0.332  1.0
  S  S13  1  0.169  0.667  0.004  1.0
  S  S14  1  0.499  0.037  0.704  1.0
  S  S15  1  0.494  0.296  0.333  1.0
  S  S16  1  0.494  0.667  0.963  1.0
  S  S17  1  0.105  0.667  0.333  1.0
  S  S18  1  0.381  0.933  0.333  1.0
  S  S19  1  0.380  0.667  0.600  1.0
  S  S20  1  0.378  0.401  0.068  1.0
  S  S21  1  0.687  0.848  0.334  1.0
  S  S22  1  0.687  0.667  0.515  1.0
  S  S23  1  0.686  0.487  0.154  1.0
  N  N24  1  0.784  0.003  0.988  1.0
  N  N25  1  0.786  0.316  0.665  1.0
[/CIF]
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The material described by Mo3S13(C4N)2 is Indium-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two C4N clusters and one Mo3S13 cluster. In each C4N cluster, there are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(4) and one N(1) atom. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(4) and one N(1) atom. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one N(1) atom. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(1), one C(2), and one C(3) atom. N(1) is bonded in a 3-coordinate geometry to one C(1), one C(2), and one C(3) atom. In the Mo3S13 cluster, there are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(11), one S(12), one S(4), one S(7), one S(8), and one S(9) atom to form distorted face-sharing MoS7 pentagonal bipyramids. In the second Mo site, Mo(2,3) is bonded to one S(10); one S(12); one S(13); one S(2); one S(5,6); one S(7); and one S(9) atom to form distorted face-sharing MoS7 pentagonal bipyramids. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Mo(1) and one S(4) atom. In the second S site, S(2) is bonded in a 2-coordinate geometry to one Mo(2,3) and one S(5,6) atom. In the third S site, S(3) is bonded in a 2-coordinate geometry to one Mo(2,3) and one S(5,6) atom. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Mo(1) and one S(1) atom. In the fifth S site, S(5,6) is bonded in a 2-coordinate geometry to one Mo(2,3) and one S(2) atom. In the sixth S site, S(7) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent Mo(2,3) atoms. In the seventh S site, S(8) is bonded in a 3-coordinate geometry to one Mo(1); one Mo(2,3); and one S(11) atom. In the eighth S site, S(9) is bonded in a 3-coordinate geometry to one Mo(1); one Mo(2,3); and one S(12) atom. In the ninth S site, S(10) is bonded in a 3-coordinate geometry to two equivalent Mo(2,3) and one S(13) atom. In the tenth S site, S(11) is bonded in a 3-coordinate geometry to one Mo(1); one Mo(2,3); and one S(8) atom. In the eleventh S site, S(12) is bonded in a 3-coordinate geometry to one Mo(1); one Mo(2,3); and one S(9) atom. In the twelfth S site, S(13) is bonded in a 3-coordinate geometry to two equivalent Mo(2,3) and one S(10) atom. is represented by the CIF card [CIF]
data_Mo3C8S13N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   10.833
_cell_length_c   10.844
_cell_angle_alpha   119.859
_cell_angle_beta   90.117
_cell_angle_gamma   90.179
_symmetry_Int_Tables_number   1
_cell_volume   599.252
_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
  Mo  Mo0  1  0.410  0.812  0.479  1.0
  Mo  Mo1  1  0.409  0.521  0.334  1.0
  Mo  Mo2  1  0.409  0.667  0.188  1.0
  C  C3  1  0.972  0.908  0.904  1.0
  C  C4  1  0.980  0.096  0.004  1.0
  C  C5  1  0.941  0.997  0.091  1.0
  C  C6  1  0.152  0.997  0.012  1.0
  C  C7  1  0.981  0.237  0.574  1.0
  C  C8  1  0.939  0.423  0.664  1.0
  C  C9  1  0.977  0.335  0.762  1.0
  C  C10  1  0.152  0.349  0.668  1.0
  S  S11  1  0.172  0.997  0.664  1.0
  S  S12  1  0.168  0.336  0.332  1.0
  S  S13  1  0.169  0.667  0.004  1.0
  S  S14  1  0.499  0.037  0.704  1.0
  S  S15  1  0.494  0.296  0.333  1.0
  S  S16  1  0.494  0.667  0.963  1.0
  S  S17  1  0.105  0.667  0.333  1.0
  S  S18  1  0.381  0.933  0.333  1.0
  S  S19  1  0.380  0.667  0.600  1.0
  S  S20  1  0.378  0.401  0.068  1.0
  S  S21  1  0.687  0.848  0.334  1.0
  S  S22  1  0.687  0.667  0.515  1.0
  S  S23  1  0.686  0.487  0.154  1.0
  N  N24  1  0.784  0.003  0.988  1.0
  N  N25  1  0.786  0.316  0.665  1.0
[/CIF]
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