#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:18:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178380 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/02/4020234.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_4020234
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 H4 Cl4 F Ga O'
_chemical_formula_sum            'C7 H4 Cl4 F Ga O'
_chemical_formula_weight         334.62
_chemical_name_common            'fluorobenzoyl chloride * GaCl3'
_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                 98.594(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8905(7)
_cell_length_b                   7.0693(6)
_cell_length_c                   9.3375(7)
_cell_measurement_temperature    123(2)
_cell_volume                     580.27(8)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.915
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4020234
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
Ga1 Ga 0.96483(2) 0.2500 0.17556(2) 0.03084(8) Uani 1 d S .
Cl1 Cl 0.57406(6) 0.2500 0.07948(5) 0.04799(15) Uani 1 d S .
Cl2 Cl 1.18037(5) 0.2500 0.10102(6) 0.04621(14) Uani 1 d S .
Cl3 Cl 0.90991(4) -0.00135(6) 0.28268(5) 0.04880(11) Uani 1 d . .
O1 O 0.83078(15) 0.2500 -0.01187(14) 0.0361(3) Uani 1 d S .
F1 F 0.4571(2) 0.2500 -0.63094(14) 0.0685(5) Uani 1 d S .
C1 C 0.6250(2) 0.2500 -0.2013(2) 0.0286(3) Uani 1 d S .
C2 C 0.4679(2) 0.2500 -0.2458(2) 0.0363(4) Uani 1 d S .
C3 C 0.4113(2) 0.2500 -0.3920(2) 0.0438(5) Uani 1 d S .
C4 C 0.5134(3) 0.2500 -0.4884(2) 0.0423(5) Uani 1 d S .
C5 C 0.6687(2) 0.2500 -0.4491(2) 0.0436(5) Uani 1 d S .
C6 C 0.7249(2) 0.2500 -0.3036(2) 0.0365(4) Uani 1 d S .
C7 C 0.6922(2) 0.2500 -0.0504(2) 0.0310(3) Uani 1 d S .
H2 H 0.4009(32) 0.2500 -0.1845(31) 0.047(7) Uiso 1 d S .
H3 H 0.3048(39) 0.2500 -0.4197(35) 0.064(9) Uiso 1 d S .
H5 H 0.7292(42) 0.2500 -0.5161(39) 0.083(11) Uiso 1 d S .
H6 H 0.8338(30) 0.2500 -0.2719(26) 0.038(6) 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
Ga1 O1 1.9646(13) . ?
Ga1 Cl3 2.1312(4) 4_565 ?
Ga1 Cl3 2.1312(4) . ?
Ga1 Cl2 2.1342(5) . ?
Cl1 C7 1.719(2) . ?
O1 C7 1.231(2) . ?
F1 C4 1.350(2) . ?
C1 C2 1.396(2) . ?
C1 C6 1.398(2) . ?
C1 C7 1.446(2) . ?
C2 C3 1.382(3) . ?
C2 H2 0.89(3) . ?
C3 C4 1.371(3) . ?
C3 H3 0.94(3) . ?
C4 C5 1.374(3) . ?
C5 C6 1.375(3) . ?
C5 H5 0.88(4) . ?
C6 H6 0.97(3) . ?
