data_7050784
_journal_name_full  'New Journal of Chemistry'
_journal_year       2002
loop_
_publ_author_name
'Kochi, J.'
'Lindeman, Sergey V.'
'Vasilyev, Aleksandr V.'
_publ_section_title
;
Molecular Structures of the Metastable Charge-Transfer Complexes of
Benzene (and Toulene) with Bromine as the Prereactive Intermediates in
Electrophilic Aromatic Bromination
;
_chemical_formula_sum  'C6 H6 Br2'
_chemical_formula_weight  237.93
_chemical_melting_point  'below -15C'
_symmetry_cell_setting  'trigonal'
_symmetry_space_group_name_H-M  'P 32 2 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
_cell_length_a  8.721(2)
_cell_length_b  8.721(2)
_cell_length_c  8.701(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  573.1(2)
_cell_formula_units_Z  3
_cell_measurement_temperature  123(2)
_exptl_crystal_density_diffrn  2.068
_diffrn_ambient_temperature  123(2)
_refine_ls_R_factor_obs  0.0634
_refine_ls_wR_factor_obs  0.1438
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Br1 Br 0.6260(2) 0.9635(2) 0.03832(11) 0.0388(5) Uani 1 d . .
C1 C 0.5440(27) 1.0000 -0.3333 0.030(4) Uiso 1 d S .
H1 H 0.4351(27) 1.0000 -0.3333 0.035 Uiso 1 calc SR .
C2 C 0.5412(24) 0.8451(21) -0.3120(15) 0.036(3) Uiso 1 d . .
H2 H 0.4314(24) 0.7393(21) -0.2965(15) 0.043 Uiso 1 calc R .
C3 C 0.7025(19) 0.8389(22) -0.3125(16) 0.033(3) Uiso 1 d . .
H3 H 0.7033(19) 0.7312(22) -0.2993(16) 0.039 Uiso 1 calc R .
C4 C 0.8579(32) 1.0000 -0.3333 0.041(5) Uiso 1 d S .
H4 H 0.9669(32) 1.0000 -0.3333 0.049 Uiso 1 calc SR .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0303(6) 0.0264(6) 0.0270(5) -0.0007(4) 0.0009(5) -0.0103(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Br1 2.301(2) 5_675 ?
Br1 C2 3.184(13) . ?
C1 C2 1.35(2) 5_674 ?
C1 C2 1.35(2) . ?
C2 C3 1.43(2) . ?
C3 C4 1.39(2) . ?
C4 C3 1.39(2) 5_674 ?