#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:18:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178380 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/02/4020239.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020239
loop_
_publ_author_name
'M.G. Davlieva'
'S.V. Lindeman'
'I.S. Neretin'
'J.K. Kochi'
_publ_section_title
;
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates
in Friedel-Crafts Acylations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4013
_journal_page_last               4021
_journal_paper_doi               10.1021/jo0501588
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C7 H5 Cl6 O Sb'
_chemical_formula_sum            'C7 H5 Cl6 O Sb'
_chemical_formula_weight         439.56
_chemical_name_common            'benzoyl chloride*SbCl5'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.8350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9723(5)
_cell_length_b                   7.1793(4)
_cell_length_c                   10.5981(6)
_cell_measurement_temperature    123(2)
_cell_volume                     662.87(6)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    2.202
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4020239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
Sb1 Sb 0.85869(2) 0.2500 0.681931(13) 0.02121(5) Uani 1 d S .
Cl1 Cl 0.42319(7) 0.2500 0.70872(6) 0.03480(14) Uani 1 d S .
Cl2 Cl 0.98769(7) 0.02257(10) 0.82274(7) 0.0554(2) Uani 1 d . .
Cl3 Cl 0.69527(6) 0.02197(8) 0.56984(5) 0.04363(13) Uani 1 d . .
Cl4 Cl 1.02395(8) 0.2500 0.54597(7) 0.03646(14) Uani 1 d S .
O1 O 0.7088(2) 0.2500 0.8268(2) 0.0294(4) Uani 1 d S .
C1 C 0.5461(3) 0.2500 0.9698(2) 0.0223(4) Uani 1 d S .
C2 C 0.6730(3) 0.2500 1.0764(2) 0.0297(5) Uani 1 d S .
C3 C 0.6512(4) 0.2500 1.2012(3) 0.0391(6) Uani 1 d S .
C4 C 0.5036(4) 0.2500 1.2201(3) 0.0386(6) Uani 1 d S .
C5 C 0.3783(4) 0.2500 1.1162(3) 0.0379(6) Uani 1 d S .
C6 C 0.3977(3) 0.2500 0.9890(3) 0.0302(5) Uani 1 d S .
C7 C 0.5770(3) 0.2500 0.8405(2) 0.0229(4) Uani 1 d S .
H2 H 0.7716(41) 0.2500 1.0633(31) 0.032(8) Uiso 1 d S .
H3 H 0.7392(49) 0.2500 1.2720(38) 0.051(11) Uiso 1 d S .
H4 H 0.4895(45) 0.2500 1.3112(37) 0.047(10) Uiso 1 d S .
H5 H 0.2778(45) 0.2500 1.1281(35) 0.042(10) Uiso 1 d S .
H6 H 0.3186(45) 0.2500 0.9223(36) 0.043(10) Uiso 1 d S .
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
Sb1 O1 2.270(2) . ?
Sb1 Cl4 2.3014(7) . ?
Sb1 Cl2 2.3252(5) . ?
Sb1 Cl2 2.3252(5) 4_565 ?
Sb1 Cl3 2.3256(5) . ?
Sb1 Cl3 2.3256(5) 4_565 ?
Cl1 C7 1.713(2) . ?
O1 C7 1.226(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.399(3) . ?
C1 C7 1.461(3) . ?
C2 C3 1.383(4) . ?
C2 H2 0.93(4) . ?
C3 C4 1.386(5) . ?
C3 H3 0.95(4) . ?
C4 C5 1.373(5) . ?
C4 H4 1.00(4) . ?
C5 C6 1.400(4) . ?
C5 H5 0.94(4) . ?
C6 H6 0.87(4) . ?
