The compound described by K2IrCOBr5 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Br(1), two equivalent Br(2), two equivalent Br(3), and two equivalent Br(4) atoms. Ir(1) is bonded in an octahedral geometry to one O(1), one Br(2), one Br(3), one Br(4), and two equivalent Br(1) atoms. C(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a linear geometry to one Ir(1) and one C(1) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Ir(1) atom. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Ir(1) atom. In the third Br site, Br(3) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Ir(1) atom. In the fourth Br site, Br(4) is bonded to four equivalent K(1) and one Ir(1) atom to form distorted corner-sharing BrK4Ir square pyramids. is represented by the CIF file [CIF]
data_K2IrCBr5O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.449
_cell_length_b   10.647
_cell_length_c   15.318
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1214.762
_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
  K  K0  1  0.850  0.499  0.348  1.0
  K  K1  1  0.350  0.999  0.152  1.0
  K  K2  1  0.150  0.999  0.652  1.0
  K  K3  1  0.650  0.499  0.848  1.0
  K  K4  1  0.350  0.501  0.152  1.0
  K  K5  1  0.650  0.001  0.848  1.0
  K  K6  1  0.150  0.501  0.652  1.0
  K  K7  1  0.850  0.001  0.348  1.0
  Ir  Ir8  1  0.200  0.250  0.876  1.0
  Ir  Ir9  1  0.800  0.750  0.124  1.0
  Ir  Ir10  1  0.700  0.750  0.624  1.0
  Ir  Ir11  1  0.300  0.250  0.376  1.0
  C  C12  1  0.952  0.250  0.050  1.0
  C  C13  1  0.452  0.750  0.450  1.0
  C  C14  1  0.048  0.750  0.950  1.0
  C  C15  1  0.548  0.250  0.550  1.0
  Br  Br16  1  0.695  0.987  0.623  1.0
  Br  Br17  1  0.805  0.513  0.123  1.0
  Br  Br18  1  0.572  0.250  0.278  1.0
  Br  Br19  1  0.195  0.013  0.877  1.0
  Br  Br20  1  0.305  0.013  0.377  1.0
  Br  Br21  1  0.195  0.487  0.877  1.0
  Br  Br22  1  0.968  0.750  0.522  1.0
  Br  Br23  1  0.602  0.750  0.251  1.0
  Br  Br24  1  0.468  0.250  0.978  1.0
  Br  Br25  1  0.398  0.250  0.749  1.0
  Br  Br26  1  0.695  0.513  0.623  1.0
  Br  Br27  1  0.305  0.487  0.377  1.0
  Br  Br28  1  0.102  0.250  0.249  1.0
  Br  Br29  1  0.428  0.750  0.722  1.0
  Br  Br30  1  0.805  0.987  0.123  1.0
  Br  Br31  1  0.928  0.250  0.778  1.0
  Br  Br32  1  0.532  0.750  0.022  1.0
  Br  Br33  1  0.898  0.750  0.751  1.0
  Br  Br34  1  0.072  0.750  0.222  1.0
  Br  Br35  1  0.032  0.250  0.478  1.0
  O  O36  1  0.964  0.750  0.014  1.0
  O  O37  1  0.464  0.250  0.486  1.0
  O  O38  1  0.536  0.750  0.514  1.0
  O  O39  1  0.036  0.250  0.986  1.0
[/CIF]
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The compound described by K2IrCOBr5 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Br(1), two equivalent Br(2), two equivalent Br(3), and two equivalent Br(4) atoms. Ir(1) is bonded in an octahedral geometry to one O(1), one Br(2), one Br(3), one Br(4), and two equivalent Br(1) atoms. C(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a linear geometry to one Ir(1) and one C(1) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Ir(1) atom. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Ir(1) atom. In the third Br site, Br(3) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Ir(1) atom. In the fourth Br site, Br(4) is bonded to four equivalent K(1) and one Ir(1) atom to form distorted corner-sharing BrK4Ir square pyramids. is represented by the CIF file [CIF]
data_K2IrCBr5O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.449
_cell_length_b   10.647
_cell_length_c   15.318
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1214.762
_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
  K  K0  1  0.850  0.499  0.348  1.0
  K  K1  1  0.350  0.999  0.152  1.0
  K  K2  1  0.150  0.999  0.652  1.0
  K  K3  1  0.650  0.499  0.848  1.0
  K  K4  1  0.350  0.501  0.152  1.0
  K  K5  1  0.650  0.001  0.848  1.0
  K  K6  1  0.150  0.501  0.652  1.0
  K  K7  1  0.850  0.001  0.348  1.0
  Ir  Ir8  1  0.200  0.250  0.876  1.0
  Ir  Ir9  1  0.800  0.750  0.124  1.0
  Ir  Ir10  1  0.700  0.750  0.624  1.0
  Ir  Ir11  1  0.300  0.250  0.376  1.0
  C  C12  1  0.952  0.250  0.050  1.0
  C  C13  1  0.452  0.750  0.450  1.0
  C  C14  1  0.048  0.750  0.950  1.0
  C  C15  1  0.548  0.250  0.550  1.0
  Br  Br16  1  0.695  0.987  0.623  1.0
  Br  Br17  1  0.805  0.513  0.123  1.0
  Br  Br18  1  0.572  0.250  0.278  1.0
  Br  Br19  1  0.195  0.013  0.877  1.0
  Br  Br20  1  0.305  0.013  0.377  1.0
  Br  Br21  1  0.195  0.487  0.877  1.0
  Br  Br22  1  0.968  0.750  0.522  1.0
  Br  Br23  1  0.602  0.750  0.251  1.0
  Br  Br24  1  0.468  0.250  0.978  1.0
  Br  Br25  1  0.398  0.250  0.749  1.0
  Br  Br26  1  0.695  0.513  0.623  1.0
  Br  Br27  1  0.305  0.487  0.377  1.0
  Br  Br28  1  0.102  0.250  0.249  1.0
  Br  Br29  1  0.428  0.750  0.722  1.0
  Br  Br30  1  0.805  0.987  0.123  1.0
  Br  Br31  1  0.928  0.250  0.778  1.0
  Br  Br32  1  0.532  0.750  0.022  1.0
  Br  Br33  1  0.898  0.750  0.751  1.0
  Br  Br34  1  0.072  0.750  0.222  1.0
  Br  Br35  1  0.032  0.250  0.478  1.0
  O  O36  1  0.964  0.750  0.014  1.0
  O  O37  1  0.464  0.250  0.486  1.0
  O  O38  1  0.536  0.750  0.514  1.0
  O  O39  1  0.036  0.250  0.986  1.0
[/CIF]
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