The material structure described by CH2BrCl is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight bromochloromethane molecules. C(1) is bonded in a distorted tetrahedral geometry to one H(1), one H(2), one Br(1), and one Cl(1) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. Br(1) is bonded in a single-bond geometry to one C(1) atom. Cl(1) is bonded in a single-bond geometry to one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_H2CBrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.786
_cell_length_b   6.786
_cell_length_c   16.622
_cell_angle_alpha   69.992
_cell_angle_beta   69.992
_cell_angle_gamma   41.990
_symmetry_Int_Tables_number   1
_cell_volume   476.442
_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
  H  H0  1  0.213  0.441  0.541  1.0
  H  H1  1  0.559  0.787  0.959  1.0
  H  H2  1  0.787  0.559  0.459  1.0
  H  H3  1  0.441  0.213  0.041  1.0
  H  H4  1  0.047  0.506  0.653  1.0
  H  H5  1  0.494  0.953  0.847  1.0
  H  H6  1  0.953  0.494  0.347  1.0
  H  H7  1  0.506  0.047  0.153  1.0
  C  C8  1  0.240  0.346  0.609  1.0
  C  C9  1  0.654  0.760  0.891  1.0
  C  C10  1  0.760  0.654  0.391  1.0
  C  C11  1  0.346  0.240  0.109  1.0
  Br  Br12  1  0.576  0.245  0.630  1.0
  Br  Br13  1  0.755  0.424  0.870  1.0
  Br  Br14  1  0.424  0.755  0.370  1.0
  Br  Br15  1  0.245  0.576  0.130  1.0
  Cl  Cl16  1  0.297  0.034  0.630  1.0
  Cl  Cl17  1  0.966  0.703  0.870  1.0
  Cl  Cl18  1  0.703  0.966  0.370  1.0
  Cl  Cl19  1  0.034  0.297  0.130  1.0
[/CIF]
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The material structure described by CH2BrCl is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight bromochloromethane molecules. C(1) is bonded in a distorted tetrahedral geometry to one H(1), one H(2), one Br(1), and one Cl(1) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. Br(1) is bonded in a single-bond geometry to one C(1) atom. Cl(1) is bonded in a single-bond geometry to one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_H2CBrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.786
_cell_length_b   6.786
_cell_length_c   16.622
_cell_angle_alpha   69.992
_cell_angle_beta   69.992
_cell_angle_gamma   41.990
_symmetry_Int_Tables_number   1
_cell_volume   476.442
_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
  H  H0  1  0.213  0.441  0.541  1.0
  H  H1  1  0.559  0.787  0.959  1.0
  H  H2  1  0.787  0.559  0.459  1.0
  H  H3  1  0.441  0.213  0.041  1.0
  H  H4  1  0.047  0.506  0.653  1.0
  H  H5  1  0.494  0.953  0.847  1.0
  H  H6  1  0.953  0.494  0.347  1.0
  H  H7  1  0.506  0.047  0.153  1.0
  C  C8  1  0.240  0.346  0.609  1.0
  C  C9  1  0.654  0.760  0.891  1.0
  C  C10  1  0.760  0.654  0.391  1.0
  C  C11  1  0.346  0.240  0.109  1.0
  Br  Br12  1  0.576  0.245  0.630  1.0
  Br  Br13  1  0.755  0.424  0.870  1.0
  Br  Br14  1  0.424  0.755  0.370  1.0
  Br  Br15  1  0.245  0.576  0.130  1.0
  Cl  Cl16  1  0.297  0.034  0.630  1.0
  Cl  Cl17  1  0.966  0.703  0.870  1.0
  Cl  Cl18  1  0.703  0.966  0.370  1.0
  Cl  Cl19  1  0.034  0.297  0.130  1.0
[/CIF]
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