#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:18:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178380 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/02/4020242.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_4020242
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         'C14 H8 Cl10 F2 O2 Ti2'
_chemical_formula_sum            'C14 H8 Cl10 F2 O2 Ti2'
_chemical_formula_weight         696.50
_chemical_name_common            'fluorobenzoyl chloride * TiCl4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0758(4)
_cell_length_b                   18.5263(11)
_cell_length_c                   9.3579(5)
_cell_measurement_temperature    123(2)
_cell_volume                     1183.08(12)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.955
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ti1 Ti 0.35587(3) 0.504346(11) 0.79653(2) 0.01815(6) Uani 1 d . .
Cl1 Cl 0.32075(4) 0.46461(2) 1.04361(3) 0.02068(7) Uani 1 d . .
Cl2 Cl 0.42110(5) 0.56111(2) 0.60990(3) 0.02646(8) Uani 1 d . .
Cl3 Cl 0.03577(5) 0.48569(2) 0.70743(4) 0.02742(8) Uani 1 d . .
Cl4 Cl 0.45852(5) 0.39557(2) 0.74968(4) 0.02559(8) Uani 1 d . .
Cl5 Cl 0.46374(5) 0.71608(2) 0.83578(4) 0.02703(8) Uani 1 d . .
O1 O 0.27564(14) 0.60365(5) 0.87856(10) 0.0217(2) Uani 1 d . .
F1 F -0.22331(14) 0.81209(5) 1.15349(12) 0.0404(2) Uani 1 d . .
C1 C 0.1610(2) 0.70926(6) 0.96580(13) 0.0181(2) Uani 1 d . .
C2 C 0.0434(2) 0.66906(7) 1.03565(15) 0.0226(2) Uani 1 d . .
C3 C -0.0855(2) 0.70382(8) 1.1002(2) 0.0267(3) Uani 1 d . .
C4 C -0.0960(2) 0.77833(8) 1.0914(2) 0.0262(3) Uani 1 d . .
C5 C 0.0167(2) 0.81973(7) 1.0237(2) 0.0262(3) Uani 1 d . .
C6 C 0.1489(2) 0.78469(6) 0.96130(14) 0.0218(2) Uani 1 d . .
C7 C 0.2887(2) 0.66887(6) 0.89608(13) 0.0183(2) Uani 1 d . .
H2 H 0.0568(26) 0.6166(11) 1.0405(20) 0.035(5) Uiso 1 d . .
H3 H -0.1568(29) 0.6769(11) 1.1487(22) 0.039(5) Uiso 1 d . .
H5 H 0.0004(29) 0.8688(13) 1.0233(24) 0.051(6) Uiso 1 d . .
H6 H 0.2208(29) 0.8099(11) 0.9107(22) 0.041(5) Uiso 1 d . .
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
Ti1 O1 2.1276(9) . ?
Ti1 Cl2 2.1899(4) . ?
Ti1 Cl3 2.2241(4) . ?
Ti1 Cl4 2.2246(4) . ?
Ti1 Cl1 2.4484(4) 3_667 ?
Ti1 Cl1 2.5008(4) . ?
Cl1 Ti1 2.4484(4) 3_667 ?
Cl5 C7 1.7286(13) . ?
O1 C7 1.2195(14) . ?
F1 C4 1.348(2) . ?
C1 C6 1.400(2) . ?
C1 C2 1.401(2) . ?
C1 C7 1.453(2) . ?
C2 C3 1.380(2) . ?
C2 H2 0.98(2) . ?
C3 C4 1.384(2) . ?
C3 H3 0.91(2) . ?
C4 C5 1.376(2) . ?
C5 C6 1.388(2) . ?
C5 H5 0.92(2) . ?
C6 H6 0.91(2) . ?
