data_IrN5(Cl2O)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07
_cell_length_b   9.07
_cell_length_c   9.07
_cell_angle_alpha   46.49
_cell_angle_beta   46.49
_cell_angle_gamma   46.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrN5(Cl2O)3
_chemical_formula_sum   'Ir1 N5 Cl6 O3'
_cell_volume   358.07
_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
  Ir  Ir0  1  0.0  0.0  0.21  1.0
  N  N1  1  0.0  0.0  0.28  1.0
  N  N2  1  0.0  0.0  0.94  1.0
  N  N3  1  0.0  0.0  0.35  1.0
  N  N4  1  0.0  0.0  0.84  1.0
  N  N5  1  0.0  0.0  0.12  1.0
  Cl  Cl6  1  0.0  0.74  0.74  1.0
  Cl  Cl7  1  0.04  0.13  0.74  1.0
  Cl  Cl8  1  0.96  0.13  0.74  1.0
  Cl  Cl9  1  0.0  0.26  0.47  1.0
  Cl  Cl10  1  0.95  0.87  0.47  1.0
  Cl  Cl11  1  0.05  0.87  0.47  1.0
  O  O12  1  0.0  0.75  0.12  1.0
  O  O13  1  0.91  0.63  0.12  1.0
  O  O14  1  0.09  0.63  0.12  1.0

data_IrN5(Cl2O)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   9.07
_cell_angle_alpha   66.75
_cell_angle_beta   66.75
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrN5(Cl2O)3
_chemical_formula_sum   'Ir1 N5 Cl6 O3'
_cell_volume   358.07
_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
  Ir  Ir0  1  0.0  0.79  0.21  1.0
  N  N1  1  0.0  0.06  0.94  1.0
  N  N2  1  0.0  0.16  0.84  1.0
  N  N3  1  0.0  0.65  0.35  1.0
  N  N4  1  0.0  0.72  0.28  1.0
  N  N5  1  0.0  0.88  0.12  1.0
  Cl  Cl6  1  0.13  0.53  0.29  1.0
  Cl  Cl7  1  0.13  0.53  0.39  1.0
  Cl  Cl8  1  0.26  0.26  0.48  1.0
  Cl  Cl9  1  0.74  0.53  0.73  1.0
  Cl  Cl10  1  0.87  0.26  0.82  1.0
  Cl  Cl11  1  0.87  0.26  0.91  1.0
  O  O12  1  0.25  0.88  0.86  1.0
  O  O13  1  0.37  0.88  0.66  1.0
  O  O14  1  0.37  0.88  0.83  1.0

Ir N N N N N Cl Cl Cl Cl Cl Cl O O O
Ir N N N N N Cl Cl Cl Cl Cl Cl O O O 0 1 o o o 0 5 o o o 1 3 o o o 2 4 o o o 3 11 o - o 4 8 - o o 4 7 o o o 6 11 o o o 7 8 - o o 8 9 + o o 10 11 + o o 12 14 o o o 12 13 - o o 13 14 + o o 
IrN5(OCl2)3 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one IrN5(OCl2)3 cluster. Ir(1) is bonded in a linear geometry to one N(1) and one N(5) atom. The Ir(1)-N(1) bond length is 0.60 Å. The Ir(1)-N(5) bond length is 0.84 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Ir(1), one N(3), and one Cl(5) atom. The N(1)-N(3) bond length is 0.64 Å. The N(1)-Cl(5) bond length is 1.21 Å. In the second N site, N(2) is bonded in a distorted rectangular see-saw-like geometry to one N(4), one N(5), one O(1), and one Cl(2) atom. The N(2)-N(4) bond length is 0.89 Å. The N(2)-N(5) bond length is 1.58 Å. The N(2)-O(1) bond length is 1.66 Å. The N(2)-Cl(2) bond length is 1.29 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one N(1), one Cl(5), and one Cl(6) atom. The N(3)-Cl(5) bond length is 1.00 Å. The N(3)-Cl(6) bond length is 0.97 Å. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one N(2), one O(1), one Cl(2), and one Cl(3) atom. The N(4)-O(1) bond length is 1.88 Å. The N(4)-Cl(2) bond length is 1.01 Å. The N(4)-Cl(3) bond length is 0.90 Å. In the fifth N site, N(5) is bonded in a distorted single-bond geometry to one Ir(1) and one N(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one N(2), one N(4), and one O(3) atom. The O(1)-O(3) bond length is 0.79 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one O(3) atom. The O(2)-O(3) bond length is 1.54 Å. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one O(1) and one O(2) atom. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Cl(6) atom. The Cl(1)-Cl(6) bond length is 1.67 Å. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one N(2), one N(4), and one Cl(3) atom. The Cl(2)-Cl(3) bond length is 0.79 Å. In the third Cl site, Cl(3) is bonded in a 2-coordinate geometry to one N(4), one Cl(2), and one Cl(4) atom. The Cl(3)-Cl(4) bond length is 1.67 Å. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Cl(3) atom. In the fifth Cl site, Cl(5) is bonded in a 3-coordinate geometry to one N(1), one N(3), and one Cl(6) atom. The Cl(5)-Cl(6) bond length is 0.82 Å. In the sixth Cl site, Cl(6) is bonded in a 3-coordinate geometry to one N(3), one Cl(1), and one Cl(5) atom.