The material structure described by MoCl5PCl4 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and one MoCl5 cluster. In the MoCl5 cluster, Mo(1) is bonded to one Cl(3), one Cl(4), one Cl(5), one Cl(6), and two equivalent Cl(2) atoms to form edge-sharing MoCl6 octahedra. There are five inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a water-like geometry to two equivalent Mo(1) atoms. In the second Cl site, Cl(3) is bonded in a single-bond geometry to one Mo(1) atom. In the third Cl site, Cl(4) is bonded in a single-bond geometry to one Mo(1) atom. In the fourth Cl site, Cl(5) is bonded in a single-bond geometry to one Mo(1) atom. In the fifth Cl site, Cl(6) is bonded in a single-bond geometry to one Mo(1) atom. is represented by the CIF card [CIF]
data_MoPCl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.992
_cell_length_b   9.049
_cell_length_c   9.581
_cell_angle_alpha   100.625
_cell_angle_beta   96.441
_cell_angle_gamma   95.505
_symmetry_Int_Tables_number   1
_cell_volume   587.837
_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
  Mo  Mo0  1  0.885  0.366  0.328  1.0
  Mo  Mo1  1  0.115  0.634  0.672  1.0
  P  P2  1  0.549  0.188  0.779  1.0
  P  P3  1  0.451  0.812  0.221  1.0
  Cl  Cl4  1  0.659  0.896  0.129  1.0
  Cl  Cl5  1  0.341  0.104  0.871  1.0
  Cl  Cl6  1  0.214  0.481  0.448  1.0
  Cl  Cl7  1  0.786  0.519  0.552  1.0
  Cl  Cl8  1  0.077  0.833  0.551  1.0
  Cl  Cl9  1  0.923  0.167  0.449  1.0
  Cl  Cl10  1  0.994  0.773  0.871  1.0
  Cl  Cl11  1  0.006  0.227  0.129  1.0
  Cl  Cl12  1  0.121  0.422  0.780  1.0
  Cl  Cl13  1  0.879  0.578  0.220  1.0
  Cl  Cl14  1  0.436  0.718  0.759  1.0
  Cl  Cl15  1  0.564  0.282  0.241  1.0
  Cl  Cl16  1  0.447  0.203  0.586  1.0
  Cl  Cl17  1  0.553  0.797  0.414  1.0
  Cl  Cl18  1  0.751  0.054  0.773  1.0
  Cl  Cl19  1  0.249  0.946  0.227  1.0
  Cl  Cl20  1  0.656  0.387  0.888  1.0
  Cl  Cl21  1  0.344  0.613  0.112  1.0
[/CIF]
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The material structure described by MoCl5PCl4 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and one MoCl5 cluster. In the MoCl5 cluster, Mo(1) is bonded to one Cl(3), one Cl(4), one Cl(5), one Cl(6), and two equivalent Cl(2) atoms to form edge-sharing MoCl6 octahedra. There are five inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a water-like geometry to two equivalent Mo(1) atoms. In the second Cl site, Cl(3) is bonded in a single-bond geometry to one Mo(1) atom. In the third Cl site, Cl(4) is bonded in a single-bond geometry to one Mo(1) atom. In the fourth Cl site, Cl(5) is bonded in a single-bond geometry to one Mo(1) atom. In the fifth Cl site, Cl(6) is bonded in a single-bond geometry to one Mo(1) atom. is represented by the CIF card [CIF]
data_MoPCl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.992
_cell_length_b   9.049
_cell_length_c   9.581
_cell_angle_alpha   100.625
_cell_angle_beta   96.441
_cell_angle_gamma   95.505
_symmetry_Int_Tables_number   1
_cell_volume   587.837
_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
  Mo  Mo0  1  0.885  0.366  0.328  1.0
  Mo  Mo1  1  0.115  0.634  0.672  1.0
  P  P2  1  0.549  0.188  0.779  1.0
  P  P3  1  0.451  0.812  0.221  1.0
  Cl  Cl4  1  0.659  0.896  0.129  1.0
  Cl  Cl5  1  0.341  0.104  0.871  1.0
  Cl  Cl6  1  0.214  0.481  0.448  1.0
  Cl  Cl7  1  0.786  0.519  0.552  1.0
  Cl  Cl8  1  0.077  0.833  0.551  1.0
  Cl  Cl9  1  0.923  0.167  0.449  1.0
  Cl  Cl10  1  0.994  0.773  0.871  1.0
  Cl  Cl11  1  0.006  0.227  0.129  1.0
  Cl  Cl12  1  0.121  0.422  0.780  1.0
  Cl  Cl13  1  0.879  0.578  0.220  1.0
  Cl  Cl14  1  0.436  0.718  0.759  1.0
  Cl  Cl15  1  0.564  0.282  0.241  1.0
  Cl  Cl16  1  0.447  0.203  0.586  1.0
  Cl  Cl17  1  0.553  0.797  0.414  1.0
  Cl  Cl18  1  0.751  0.054  0.773  1.0
  Cl  Cl19  1  0.249  0.946  0.227  1.0
  Cl  Cl20  1  0.656  0.387  0.888  1.0
  Cl  Cl21  1  0.344  0.613  0.112  1.0
[/CIF]
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