data_2202132
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m289
_journal_page_last  m290
_publ_section_title
;
Tribromo(tetrahydrofuran)aluminium(III)
;
loop_
_publ_author_name
  'Scholz, Stefan'
  'Lerner, Hans-Wolfram'
  'Bolte, Michael'
_chemical_formula_moiety  'C4 H8 Al Br3 O'
_chemical_formula_sum  'C4 H8 Al Br3 O'
_chemical_formula_iupac  '[Al Br3 (C4 H8 O)]'
_chemical_formula_weight  338.81
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_space_group_name_Hall  '-P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x, -y-1/2, z'
_cell_length_a  6.3475(11)
_cell_length_b  10.779(2)
_cell_length_c  7.4326(12)
_cell_angle_alpha  90.00
_cell_angle_beta  106.971(13)
_cell_angle_gamma  90.00
_cell_volume  486.39(15)
_cell_formula_units_Z  2
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  2.313
_diffrn_ambient_temperature  100(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Al1 0.5779(6) 0.2500 0.3861(5) 0.0241(8) Uani d S 1 . . Al
  Br1 0.2463(2) 0.2500 0.4424(2) 0.0523(5) Uani d S 1 . . Br
  Br2 0.63120(18) 0.07473(13) 0.23733(18) 0.0650(5) Uani d . 1 . . Br
  O1 0.7882(12) 0.2500 0.6136(11) 0.0265(19) Uani d S 1 . . O
  C1 0.8720(17) 0.1368(9) 0.7279(14) 0.041(2) Uani d D 1 . . C
  H1A 0.7532 0.0949 0.7664 0.049 Uiso calc R 1 A 1 H
  H1B 0.9371 0.0774 0.6575 0.049 Uiso calc R 1 A 1 H
  C2 1.043(6) 0.188(5) 0.894(4) 0.068(17) Uani d PD 0.50 . 1 C
  H2A 1.1881 0.1897 0.8691 0.082 Uiso d PR 0.50 . 1 H
  H2B 1.0539 0.1372 1.0069 0.082 Uiso d PR 0.50 . 1 H
  C2' 0.980(7) 0.179(4) 0.923(4) 0.058(13) Uani d PD 0.50 . 2 C
  H2'A 1.1091 0.1275 0.9870 0.070 Uiso d PR 0.50 . 2 H
  H2'B 0.8732 0.1783 0.9972 0.070 Uiso d PR 0.50 . 2 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Al1 0.0196(16) 0.0272(19) 0.0226(18) 0.000 0.0018(14) 0.000
  Br1 0.0198(6) 0.1072(15) 0.0310(8) 0.000 0.0088(5) 0.000
  Br2 0.0412(6) 0.0687(8) 0.0655(8) 0.0231(6) -0.0152(5) -0.0438(7)
  O1 0.020(4) 0.027(5) 0.028(5) 0.000 0.000(3) 0.000
  C1 0.045(6) 0.039(6) 0.037(6) 0.010(5) 0.010(5) 0.011(5)
  C2 0.07(2) 0.11(3) 0.004(10) 0.05(2) -0.014(15) -0.003(13)
  C2' 0.08(2) 0.044(18) 0.05(2) 0.029(16) 0.021(16) -0.004(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Al1 O1 . 1.823(8) y
  Al1 Br1 . 2.262(4) y
  Al1 Br2 4_565 2.264(2) ?
  Al1 Br2 . 2.264(2) y
  O1 C1 . 1.494(10) ?
  O1 C1 4_565 1.494(10) ?
  C1 C2' . 1.49(2) ?
  C1 C2 . 1.49(2) ?
  C1 H1A . 0.9900 ?
  C1 H1B . 0.9900 ?
  C2 C2' 4_565 1.51(4) ?
  C2 H2A . 0.9900 ?
  C2 H2B . 0.9900 ?
  C2' C2 4_565 1.51(4) ?
  C2' H2'A . 0.9900 ?
  C2' H2'B . 0.9900 ?