The material structure described by MoC4O4I is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two MoC4O4I clusters. In one of the MoC4O4I clusters, Mo(1) is bonded in a 6-coordinate geometry to one C(1), one C(2), one C(3), one C(4), and two equivalent I(1) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one Mo(1) and one O(1) atom. In the second C site, C(2) is bonded in a distorted linear geometry to one Mo(1) and one O(2) atom. In the third C site, C(3) is bonded in a distorted linear geometry to one Mo(1) and one O(3) atom. In the fourth C site, C(4) is bonded in a linear geometry to one Mo(1) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(4) atom. I(1) is bonded in a 2-coordinate geometry to two equivalent Mo(1) atoms. In one of the MoC4O4I clusters, Mo(2) is bonded in a distorted rectangular see-saw-like geometry to one C(5), one C(6), one C(7), one C(8), and two equivalent I(2) atoms. There are four inequivalent C sites. In the first C site, C(5) is bonded in a distorted linear geometry to one Mo(2) and one O(5,6) atom. In the second C site, C(6) is bonded in a distorted linear geometry to one Mo(2) and one O(5,6) atom. In the third C site, C(7) is bonded in a linear geometry to one Mo(2) and one O(7) atom. In the fourth C site, C(8) is bonded in a linear geometry to one Mo(2) and one O(8) atom. There are three inequivalent O sites. In the first O site, O(5,6) is bonded in a single-bond geometry to one C(5) atom. In the second O site, O(7) is bonded in a single-bond geometry to one C(7) atom. In the third O site, O(8) is bonded in a single-bond geometry to one C(8) atom. I(2) is bonded in a 2-coordinate geometry to two equivalent Mo(2) atoms. is represented by the CIF card [CIF]
data_MoC4IO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.392
_cell_length_b   9.822
_cell_length_c   10.943
_cell_angle_alpha   88.238
_cell_angle_beta   96.799
_cell_angle_gamma   118.405
_symmetry_Int_Tables_number   1
_cell_volume   881.337
_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
  Mo  Mo0  1  0.803  0.865  0.019  1.0
  Mo  Mo1  1  0.197  0.135  0.981  1.0
  Mo  Mo2  1  0.802  0.371  0.518  1.0
  Mo  Mo3  1  0.198  0.629  0.482  1.0
  C  C4  1  0.830  0.959  0.195  1.0
  C  C5  1  0.170  0.041  0.805  1.0
  C  C6  1  0.775  0.777  0.841  1.0
  C  C7  1  0.225  0.223  0.159  1.0
  C  C8  1  0.577  0.842  0.975  1.0
  C  C9  1  0.423  0.158  0.025  1.0
  C  C10  1  0.686  0.655  0.093  1.0
  C  C11  1  0.314  0.345  0.907  1.0
  C  C12  1  0.877  0.204  0.559  1.0
  C  C13  1  0.123  0.796  0.441  1.0
  C  C14  1  0.735  0.543  0.474  1.0
  C  C15  1  0.265  0.457  0.526  1.0
  C  C16  1  0.658  0.306  0.657  1.0
  C  C17  1  0.342  0.694  0.343  1.0
  C  C18  1  0.604  0.208  0.414  1.0
  C  C19  1  0.396  0.792  0.586  1.0
  I  I20  1  0.910  0.175  0.928  1.0
  I  I21  1  0.090  0.825  0.072  1.0
  I  I22  1  0.052  0.567  0.709  1.0
  I  I23  1  0.948  0.433  0.291  1.0
  O  O24  1  0.832  0.004  0.291  1.0
  O  O25  1  0.168  0.996  0.709  1.0
  O  O26  1  0.749  0.724  0.743  1.0
  O  O27  1  0.251  0.276  0.257  1.0
  O  O28  1  0.445  0.822  0.949  1.0
  O  O29  1  0.555  0.178  0.051  1.0
  O  O30  1  0.613  0.535  0.136  1.0
  O  O31  1  0.387  0.465  0.864  1.0
  O  O32  1  0.911  0.107  0.582  1.0
  O  O33  1  0.089  0.893  0.418  1.0
  O  O34  1  0.691  0.633  0.447  1.0
  O  O35  1  0.309  0.367  0.553  1.0
  O  O36  1  0.572  0.265  0.733  1.0
  O  O37  1  0.428  0.735  0.267  1.0
  O  O38  1  0.488  0.113  0.357  1.0
  O  O39  1  0.512  0.887  0.643  1.0
[/CIF]
.
The material structure described by MoC4O4I is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two MoC4O4I clusters. In one of the MoC4O4I clusters, Mo(1) is bonded in a 6-coordinate geometry to one C(1), one C(2), one C(3), one C(4), and two equivalent I(1) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one Mo(1) and one O(1) atom. In the second C site, C(2) is bonded in a distorted linear geometry to one Mo(1) and one O(2) atom. In the third C site, C(3) is bonded in a distorted linear geometry to one Mo(1) and one O(3) atom. In the fourth C site, C(4) is bonded in a linear geometry to one Mo(1) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(4) atom. I(1) is bonded in a 2-coordinate geometry to two equivalent Mo(1) atoms. In one of the MoC4O4I clusters, Mo(2) is bonded in a distorted rectangular see-saw-like geometry to one C(5), one C(6), one C(7), one C(8), and two equivalent I(2) atoms. There are four inequivalent C sites. In the first C site, C(5) is bonded in a distorted linear geometry to one Mo(2) and one O(5,6) atom. In the second C site, C(6) is bonded in a distorted linear geometry to one Mo(2) and one O(5,6) atom. In the third C site, C(7) is bonded in a linear geometry to one Mo(2) and one O(7) atom. In the fourth C site, C(8) is bonded in a linear geometry to one Mo(2) and one O(8) atom. There are three inequivalent O sites. In the first O site, O(5,6) is bonded in a single-bond geometry to one C(5) atom. In the second O site, O(7) is bonded in a single-bond geometry to one C(7) atom. In the third O site, O(8) is bonded in a single-bond geometry to one C(8) atom. I(2) is bonded in a 2-coordinate geometry to two equivalent Mo(2) atoms. is represented by the CIF card [CIF]
data_MoC4IO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.392
_cell_length_b   9.822
_cell_length_c   10.943
_cell_angle_alpha   88.238
_cell_angle_beta   96.799
_cell_angle_gamma   118.405
_symmetry_Int_Tables_number   1
_cell_volume   881.337
_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
  Mo  Mo0  1  0.803  0.865  0.019  1.0
  Mo  Mo1  1  0.197  0.135  0.981  1.0
  Mo  Mo2  1  0.802  0.371  0.518  1.0
  Mo  Mo3  1  0.198  0.629  0.482  1.0
  C  C4  1  0.830  0.959  0.195  1.0
  C  C5  1  0.170  0.041  0.805  1.0
  C  C6  1  0.775  0.777  0.841  1.0
  C  C7  1  0.225  0.223  0.159  1.0
  C  C8  1  0.577  0.842  0.975  1.0
  C  C9  1  0.423  0.158  0.025  1.0
  C  C10  1  0.686  0.655  0.093  1.0
  C  C11  1  0.314  0.345  0.907  1.0
  C  C12  1  0.877  0.204  0.559  1.0
  C  C13  1  0.123  0.796  0.441  1.0
  C  C14  1  0.735  0.543  0.474  1.0
  C  C15  1  0.265  0.457  0.526  1.0
  C  C16  1  0.658  0.306  0.657  1.0
  C  C17  1  0.342  0.694  0.343  1.0
  C  C18  1  0.604  0.208  0.414  1.0
  C  C19  1  0.396  0.792  0.586  1.0
  I  I20  1  0.910  0.175  0.928  1.0
  I  I21  1  0.090  0.825  0.072  1.0
  I  I22  1  0.052  0.567  0.709  1.0
  I  I23  1  0.948  0.433  0.291  1.0
  O  O24  1  0.832  0.004  0.291  1.0
  O  O25  1  0.168  0.996  0.709  1.0
  O  O26  1  0.749  0.724  0.743  1.0
  O  O27  1  0.251  0.276  0.257  1.0
  O  O28  1  0.445  0.822  0.949  1.0
  O  O29  1  0.555  0.178  0.051  1.0
  O  O30  1  0.613  0.535  0.136  1.0
  O  O31  1  0.387  0.465  0.864  1.0
  O  O32  1  0.911  0.107  0.582  1.0
  O  O33  1  0.089  0.893  0.418  1.0
  O  O34  1  0.691  0.633  0.447  1.0
  O  O35  1  0.309  0.367  0.553  1.0
  O  O36  1  0.572  0.265  0.733  1.0
  O  O37  1  0.428  0.735  0.267  1.0
  O  O38  1  0.488  0.113  0.357  1.0
  O  O39  1  0.512  0.887  0.643  1.0
[/CIF]
.