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#$Date: 2022-09-14 23:33:16 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/02/4020240.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_4020240
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 H10 Cl10 O2 Ti2'
_chemical_formula_sum            'C14 H10 Cl10 O2 Ti2'
_chemical_formula_weight         660.52
_chemical_name_common            'benzoyl chloride * TiCl4'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.311(2)
_cell_angle_beta                 77.905(2)
_cell_angle_gamma                72.173(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1706(8)
_cell_length_b                   8.8513(9)
_cell_length_c                   9.5658(10)
_cell_measurement_temperature    123(2)
_cell_volume                     591.11(10)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.856
_cod_database_code               4020240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ti1 Ti -0.44650(4) 0.81400(4) -0.06658(3) 0.02143(8) Uani 1 d . .
Cl1 Cl -0.64156(5) 1.10815(5) -0.12138(4) 0.02392(9) Uani 1 d . .
Cl2 Cl -0.23035(6) 0.58353(6) -0.01526(5) 0.02979(10) Uani 1 d . .
Cl3 Cl -0.64238(6) 0.69444(6) 0.11058(5) 0.03146(11) Uani 1 d . .
Cl4 Cl -0.52845(6) 0.81477(6) -0.27381(5) 0.03298(11) Uani 1 d . .
Cl5 Cl 0.02577(6) 0.87906(7) -0.14173(6) 0.04287(14) Uani 1 d . .
O1 O -0.2791(2) 0.9666(2) -0.22327(14) 0.0269(2) Uani 1 d . .
C1 C -0.1089(2) 1.1548(2) -0.3974(2) 0.0259(3) Uani 1 d . .
C2 C -0.2511(3) 1.2671(3) -0.4793(2) 0.0325(4) Uani 1 d . .
C3 C -0.2299(3) 1.4148(3) -0.6091(2) 0.0412(5) Uani 1 d . .
C4 C -0.0689(3) 1.4485(3) -0.6572(2) 0.0391(5) Uani 1 d . .
C5 C 0.0724(3) 1.3371(3) -0.5781(2) 0.0370(4) Uani 1 d . .
C6 C 0.0537(2) 1.1897(3) -0.4474(2) 0.0317(4) Uani 1 d . .
C7 C -0.1406(2) 1.0046(2) -0.2589(2) 0.0256(3) Uani 1 d . .
H2 H -0.3556(30) 1.2409(33) -0.4449(27) 0.042(6) Uiso 1 d . .
H3 H -0.3232(35) 1.4841(38) -0.6656(32) 0.058(8) Uiso 1 d . .
H4 H -0.0579(37) 1.5437(41) -0.7424(34) 0.061(8) Uiso 1 d . .
H5 H 0.1813(32) 1.3621(33) -0.6070(28) 0.043(7) Uiso 1 d . .
H6 H 0.1507(31) 1.1151(33) -0.3976(27) 0.038(6) 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 2.1114(13) . ?
Ti1 Cl2 2.1933(5) . ?
Ti1 Cl3 2.2133(5) . ?
Ti1 Cl4 2.2181(5) . ?
Ti1 Cl1 2.4789(5) 2_475 ?
Ti1 Cl1 2.4939(5) . ?
Cl1 Ti1 2.4789(5) 2_475 ?
Cl5 C7 1.724(2) . ?
O1 C7 1.218(2) . ?
C1 C6 1.396(3) . ?
C1 C2 1.396(3) . ?
C1 C7 1.459(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.91(2) . ?
C3 C4 1.378(3) . ?
C3 H3 0.92(3) . ?
C4 C5 1.378(3) . ?
C4 H4 0.90(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.94(3) . ?
C6 H6 0.93(2) . ?
