The compound described by K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure consists of eight 1333-74-0 molecules inside a K3B12H4Br framework. In the K3B12H4Br framework, there are two inequivalent K sites. In the first K site, K(1) is bonded in a square co-planar geometry to two equivalent B(2) and two equivalent B(3) atoms. In the second K site, K(2) is bonded in a linear geometry to two equivalent B(1) and two equivalent H(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to one K(2), one B(4), two equivalent B(2), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 7-coordinate geometry to one K(1), one B(1), one B(2), one B(4), two equivalent B(3), and one H(1) atom. In the third B site, B(3) is bonded in a 6-coordinate geometry to one K(1), one B(1), one B(3), one B(4), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to one B(1), two equivalent B(2), two equivalent B(3), and one H(4) atom. There are two inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one B(4) and one Br(1) atom. In the second H site, H(1) is bonded in a distorted trigonal planar geometry to one K(2) and two equivalent B(2) atoms. Br(1) is bonded in a distorted linear geometry to two equivalent H(4) atoms. is represented by the CIF file [CIF]
data_K3B12H12Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.011
_cell_length_b   10.487
_cell_length_c   8.742
_cell_angle_alpha   93.627
_cell_angle_beta   121.024
_cell_angle_gamma   82.949
_symmetry_Int_Tables_number   1
_cell_volume   702.602
_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
  K  K0  1  0.500  0.500  0.500  1.0
  K  K1  1  0.000  0.500  0.500  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  B  B3  1  0.841  0.591  0.000  1.0
  B  B4  1  0.080  0.557  0.888  1.0
  B  B5  1  0.192  0.557  0.112  1.0
  B  B6  1  0.159  0.409  0.000  1.0
  B  B7  1  0.920  0.443  0.112  1.0
  B  B8  1  0.808  0.443  0.888  1.0
  B  B9  1  0.045  0.577  0.190  1.0
  B  B10  1  0.855  0.577  0.810  1.0
  B  B11  1  0.005  0.333  0.000  1.0
  B  B12  1  0.955  0.423  0.810  1.0
  B  B13  1  0.145  0.423  0.190  1.0
  B  B14  1  0.995  0.667  0.000  1.0
  H  H15  1  0.750  0.385  0.000  1.0
  H  H16  1  0.161  0.898  0.657  1.0
  H  H17  1  0.503  0.898  0.343  1.0
  H  H18  1  0.250  0.615  0.000  1.0
  H  H19  1  0.839  0.102  0.343  1.0
  H  H20  1  0.497  0.102  0.657  1.0
  H  H21  1  0.164  0.891  0.572  1.0
  H  H22  1  0.591  0.891  0.428  1.0
  H  H23  1  0.010  0.781  0.000  1.0
  H  H24  1  0.836  0.109  0.428  1.0
  H  H25  1  0.409  0.109  0.572  1.0
  H  H26  1  0.990  0.219  0.000  1.0
  Br  Br27  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure consists of eight 1333-74-0 molecules inside a K3B12H4Br framework. In the K3B12H4Br framework, there are two inequivalent K sites. In the first K site, K(1) is bonded in a square co-planar geometry to two equivalent B(2) and two equivalent B(3) atoms. In the second K site, K(2) is bonded in a linear geometry to two equivalent B(1) and two equivalent H(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to one K(2), one B(4), two equivalent B(2), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 7-coordinate geometry to one K(1), one B(1), one B(2), one B(4), two equivalent B(3), and one H(1) atom. In the third B site, B(3) is bonded in a 6-coordinate geometry to one K(1), one B(1), one B(3), one B(4), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to one B(1), two equivalent B(2), two equivalent B(3), and one H(4) atom. There are two inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one B(4) and one Br(1) atom. In the second H site, H(1) is bonded in a distorted trigonal planar geometry to one K(2) and two equivalent B(2) atoms. Br(1) is bonded in a distorted linear geometry to two equivalent H(4) atoms. is represented by the CIF file [CIF]
data_K3B12H12Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.011
_cell_length_b   10.487
_cell_length_c   8.742
_cell_angle_alpha   93.627
_cell_angle_beta   121.024
_cell_angle_gamma   82.949
_symmetry_Int_Tables_number   1
_cell_volume   702.602
_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
  K  K0  1  0.500  0.500  0.500  1.0
  K  K1  1  0.000  0.500  0.500  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  B  B3  1  0.841  0.591  0.000  1.0
  B  B4  1  0.080  0.557  0.888  1.0
  B  B5  1  0.192  0.557  0.112  1.0
  B  B6  1  0.159  0.409  0.000  1.0
  B  B7  1  0.920  0.443  0.112  1.0
  B  B8  1  0.808  0.443  0.888  1.0
  B  B9  1  0.045  0.577  0.190  1.0
  B  B10  1  0.855  0.577  0.810  1.0
  B  B11  1  0.005  0.333  0.000  1.0
  B  B12  1  0.955  0.423  0.810  1.0
  B  B13  1  0.145  0.423  0.190  1.0
  B  B14  1  0.995  0.667  0.000  1.0
  H  H15  1  0.750  0.385  0.000  1.0
  H  H16  1  0.161  0.898  0.657  1.0
  H  H17  1  0.503  0.898  0.343  1.0
  H  H18  1  0.250  0.615  0.000  1.0
  H  H19  1  0.839  0.102  0.343  1.0
  H  H20  1  0.497  0.102  0.657  1.0
  H  H21  1  0.164  0.891  0.572  1.0
  H  H22  1  0.591  0.891  0.428  1.0
  H  H23  1  0.010  0.781  0.000  1.0
  H  H24  1  0.836  0.109  0.428  1.0
  H  H25  1  0.409  0.109  0.572  1.0
  H  H26  1  0.990  0.219  0.000  1.0
  Br  Br27  1  0.000  0.000  0.000  1.0
[/CIF]
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